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

• ChemBase编号: 438532
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(Cc1c(cc(cc1)C)C)CC2
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1C)C
• InChI: InChI=1S/C25H31N5O/c1-18-4-7-21(8-5-18)25(31)26-12-10-23-27-28-24-11-13-29(14-15-30(23)24)17-22-9-6-19(2)16-20(22)3/h4-9,16H,10-15,17H2,1-3H3,(H,26,31)
• InChIKey: XHFZOOPQLGSEJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2,4-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-methylbenzamide
• IUPAC传统名: N-(2-{7-[(2,4-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-methylbenzamide
• 别名: N-{2-[7-(2,4-dimethylbenzyl)-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): 1.0665753
• LogD (pH = 7.4): 2.834919
• Log P: 3.571757
• 摩尔折射率: 127.0761 cm^3
• 极化性: 47.105743 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: 2.48
• LOG S: -5.99
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6