N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase编号: 381058
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: Cc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H23N5O/c1-12-13(2)21-16-8-7-14(10-15(12)16)11-20-19(25)18-23-22-17-6-4-3-5-9-24(17)18/h7-8,10,21H,3-6,9,11H2,1-2H3,(H,20,25)
• InChIKey: WAWGHZJJACFJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.771085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3452127
• LogD (pH = 7.4): 2.3452818
• Log P: 2.3452842
• 摩尔折射率: 100.006 cm^3
• 极化性: 37.586033 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: 2.7
• LOG S: -3.97
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3