1,7-dimethyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-indole-2-carboxamide

• ChemBase编号: 824491
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCCCc1n2c(nn1)cccc2)C
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C20H21N5O/c1-14-7-5-8-15-13-16(24(2)19(14)15)20(26)21-11-6-10-18-23-22-17-9-3-4-12-25(17)18/h3-5,7-9,12-13H,6,10-11H2,1-2H3,(H,21,26)
• InChIKey: CSQOVDCCULGSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-indole-2-carboxamide
• IUPAC传统名: 1,7-dimethyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)indole-2-carboxamide
• 别名: 1,7-dimethyl-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9523675
• LogD (pH = 7.4): 1.9525855
• Log P: 1.9525882
• 摩尔折射率: 104.4236 cm^3
• 极化性: 39.0962 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.0
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5