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

• ChemBase编号: 334246
• 分子式: C26H34N6O
• 平均质量: 446.58776
• 单一同位素质量: 446.27940974
• SMILES: c1(n2c(nn1)CCN(Cc1cnccc1)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cccnc1)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C26H34N6O/c1-18(2)12-23(28-26(33)22-14-19(3)13-20(4)15-22)25-30-29-24-7-9-31(10-11-32(24)25)17-21-6-5-8-27-16-21/h5-6,8,13-16,18,23H,7,9-12,17H2,1-4H3,(H,28,33)
• InChIKey: UYJXWMFHOROHQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{3-methyl-1-[7-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide
• IUPAC传统名: 3,5-dimethyl-N-{3-methyl-1-[7-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide
• 别名: 3,5-dimethyl-N-{3-methyl-1-[7-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.081413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0045662
• LogD (pH = 7.4): 2.7671018
• Log P: 3.426525
• 摩尔折射率: 133.3461 cm^3
• 极化性: 49.962914 Å^3
• 极化表面积: 75.94 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: 2.55
• LOG S: -5.7
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6