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

• ChemBase编号: 629589
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(n2c(nn1)CCN(Cc1nc(ccc1)C)CC2)C(NC(=O)C1CC1)C
• Canonical SMILES: O=C(C1CC1)NC(c1nnc2n1CCN(CC2)Cc1cccc(n1)C)C
• InChI: InChI=1S/C19H26N6O/c1-13-4-3-5-16(20-13)12-24-9-8-17-22-23-18(25(17)11-10-24)14(2)21-19(26)15-6-7-15/h3-5,14-15H,6-12H2,1-2H3,(H,21,26)
• InChIKey: VWXGQNUVKREGGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.748931
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.705052
• LogD (pH = 7.4): -0.06291115
• Log P: 0.28403592
• 摩尔折射率: 100.3881 cm^3
• 极化性: 38.102642 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: -0.93
• LOG S: -3.16
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5