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

• ChemBase编号: 385374
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)C)C)CC2)C(NC(=O)c1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(c(c1)C)C)C(C)C
• InChI: InChI=1S/C27H35N5O2/c1-18(2)25(28-27(33)22-8-10-23(34-5)11-9-22)26-30-29-24-12-13-31(14-15-32(24)26)17-21-7-6-19(3)20(4)16-21/h6-11,16,18,25H,12-15,17H2,1-5H3,(H,28,33)
• InChIKey: OPYZIHFSCOBSMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.860973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6822716
• LogD (pH = 7.4): 3.4429307
• Log P: 4.119911
• 摩尔折射率: 137.2882 cm^3
• 极化性: 51.53696 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.47
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5