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

• ChemBase编号: 465095
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(Cc1cc(ccc1)C)CC2
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)C
• InChI: InChI=1S/C24H29N5O/c1-18-6-8-21(9-7-18)24(30)25-12-10-22-26-27-23-11-13-28(14-15-29(22)23)17-20-5-3-4-19(2)16-20/h3-9,16H,10-15,17H2,1-2H3,(H,25,30)
• InChIKey: BDGTYQBIUHLDSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2-{7-[(3-methylphenyl)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-[(3-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• 别名: 4-methyl-N-{2-[7-(3-methylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

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): 0.5165602
• LogD (pH = 7.4): 2.2877727
• Log P: 3.0583358
• 摩尔折射率: 122.0349 cm^3
• 极化性: 45.34047 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: 2.03
• LOG S: -5.71
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6