4-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)benzamide

• ChemBase编号: 466923
• 分子式: C29H31N5O
• 平均质量: 465.58934
• 单一同位素质量: 465.25286064
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(CC2)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H31N5O/c1-22-7-11-26(12-8-22)29(35)30-17-15-27-31-32-28-16-18-33(19-20-34(27)28)21-23-9-13-25(14-10-23)24-5-3-2-4-6-24/h2-14H,15-21H2,1H3,(H,30,35)
• InChIKey: FGVUZPCNVWHZPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6500014
• LogD (pH = 7.4): 3.4212375
• Log P: 4.1921396
• 摩尔折射率: 142.1299 cm^3
• 极化性: 54.565594 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: 3.42
• LOG S: -6.94
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7