3,5,7-trimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-indole-2-carboxamide

• ChemBase编号: 848400
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C20H25N5O/c1-12-9-13(2)18-15(10-12)14(3)19(22-18)20(26)21-11-17-24-23-16-7-5-4-6-8-25(16)17/h9-10,22H,4-8,11H2,1-3H3,(H,21,26)
• InChIKey: VKJFTKBEGRNQNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 3,5,7-trimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-indole-2-carboxamide
• 别名: 3,5,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.084064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7878056
• LogD (pH = 7.4): 2.7881835
• Log P: 2.7881885
• 摩尔折射率: 104.666 cm^3
• 极化性: 39.35004 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.98
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3