N-(1-{7-[(2-hydroxy-5-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)furan-2-carboxamide

• ChemBase ID: 515705
• Molecular Formular: C24H31N5O4
• Molecular Mass: 453.53404
• Monoisotopic Mass: 453.2376045
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccc(c1)OC)O)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)CC(C)C)O
• InChI: InChI=1S/C24H31N5O4/c1-16(2)13-19(25-24(31)21-5-4-12-33-21)23-27-26-22-8-9-28(10-11-29(22)23)15-17-14-18(32-3)6-7-20(17)30/h4-7,12,14,16,19,30H,8-11,13,15H2,1-3H3,(H,25,31)
• InChIKey: TZSNTQDIIMGVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2-hydroxy-5-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)furan-2-carboxamide
• IUPAC Traditional name: N-(1-{7-[(2-hydroxy-5-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)furan-2-carboxamide
• Synonyms: N-{1-[7-(2-hydroxy-5-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.280885
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.52630854
• LogD (pH = 7.4): 1.2264781
• Log P: 1.8563286
• Molar Refractivity: 126.2556 cm^3
• Polarizability: 47.361053 Å^3
• Polar Surface Area: 105.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.6
• LOG S: -3.99
• Polar Surface Area: 105.65 Å^2
• Rotatable Bonds: 6