N-(3-methyl-1-{7-[(2E)-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)furan-2-carboxamide

• ChemBase ID: 566616
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: c1(n2c(nn1)CCN(CC2)C/C=C/c1ccccc1)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C/C=C/c1ccccc1)NC(=O)c1ccco1)C
• InChI: InChI=1S/C25H31N5O2/c1-19(2)18-21(26-25(31)22-11-7-17-32-22)24-28-27-23-12-14-29(15-16-30(23)24)13-6-10-20-8-4-3-5-9-20/h3-11,17,19,21H,12-16,18H2,1-2H3,(H,26,31)/b10-6+
• InChIKey: CNBZQMNEUZLLCA-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methyl-1-{7-[(2E)-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)furan-2-carboxamide
• IUPAC Traditional name: N-(3-methyl-1-{7-[(2E)-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)furan-2-carboxamide
• Synonyms: N-(3-methyl-1-{7-[(2E)-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3373861
• LogD (pH = 7.4): 2.9569273
• Log P: 3.287517
• Molar Refractivity: 128.1301 cm^3
• Polarizability: 47.722813 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.69
• LOG S: -5.29
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7