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

• ChemBase编号: 761450
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(ncc(c1)C(=O)NCCCc1n2c(nn1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C20H20N6O2/c1-28-17-8-3-2-7-16(17)26-14-15(13-22-26)20(27)21-11-6-10-19-24-23-18-9-4-5-12-25(18)19/h2-5,7-9,12-14H,6,10-11H2,1H3,(H,21,27)
• InChIKey: HGLKLDGSCCXROT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.311466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1246492
• LogD (pH = 7.4): 1.1248716
• Log P: 1.1248748
• 摩尔折射率: 108.3466 cm^3
• 极化性: 39.965088 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.32
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 7