2-methyl-N-(2-{7-[(4-phenylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide

• ChemBase编号: 537742
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(CC2)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CC(C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C25H31N5O/c1-19(2)25(31)26-14-12-23-27-28-24-13-15-29(16-17-30(23)24)18-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-11,19H,12-18H2,1-2H3,(H,26,31)
• InChIKey: SGVNGIVGLROXGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-{7-[(4-phenylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
• IUPAC传统名: 2-methyl-N-(2-{7-[(4-phenylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
• 别名: N-{2-[7-(4-biphenylylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.508638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52592784
• LogD (pH = 7.4): 2.2971637
• Log P: 3.0680661
• 摩尔折射率: 125.6196 cm^3
• 极化性: 48.93406 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.95
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6