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

• ChemBase编号: 368175
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(n2c(nn1)CCN(Cc1cc(cc(c1)C)C)CC2)C(NC(=O)c1c(C)cccc1)C
• Canonical SMILES: Cc1cc(CN2CCc3n(CC2)c(nn3)C(NC(=O)c2ccccc2C)C)cc(c1)C
• InChI: InChI=1S/C25H31N5O/c1-17-13-18(2)15-21(14-17)16-29-10-9-23-27-28-24(30(23)12-11-29)20(4)26-25(31)22-8-6-5-7-19(22)3/h5-8,13-15,20H,9-12,16H2,1-4H3,(H,26,31)
• InChIKey: JUTGIKDGHRYUHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4544536
• LogD (pH = 7.4): 3.216602
• Log P: 3.9035087
• 摩尔折射率: 126.8706 cm^3
• 极化性: 47.105278 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.81
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5