N-(1-{7-[(3-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: 395831
• Molecular Formular: C24H31N5O3
• Molecular Mass: 437.53464
• Monoisotopic Mass: 437.24268988
• SMILES: c1(n2c(nn1)CCN(Cc1cc(OC)ccc1)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccco1)CC(C)C
• InChI: InChI=1S/C24H31N5O3/c1-17(2)14-20(25-24(30)21-8-5-13-32-21)23-27-26-22-9-10-28(11-12-29(22)23)16-18-6-4-7-19(15-18)31-3/h4-8,13,15,17,20H,9-12,14,16H2,1-3H3,(H,25,30)
• InChIKey: MRPYXJUIJQZNJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(3-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-[(3-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-(3-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

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.14
• LOG S: -4.34
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.13212566
• LogD (pH = 7.4): 1.8853207
• Log P: 2.5199301
• Molar Refractivity: 124.2747 cm^3
• Polarizability: 46.735554 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.983333
• H Acceptors: 5