2-methyl-N-(1-{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: 335367
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(c2ccccc2)cc1)C(NC(=O)C(C)C)C
• Canonical SMILES: CC(C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1)C)C
• InChI: InChI=1S/C25H31N5O/c1-18(2)25(31)26-19(3)24-28-27-23-13-14-29(15-16-30(23)24)17-20-9-11-22(12-10-20)21-7-5-4-6-8-21/h4-12,18-19H,13-17H2,1-3H3,(H,26,31)
• InChIKey: ZBPXDNJXLPENPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1-{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-(1-{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-{1-[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: 13.074306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9179894
• LogD (pH = 7.4): 2.6839402
• Log P: 3.3998175
• 摩尔折射率: 125.4141 cm^3
• 极化性: 48.932884 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5