N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 782162
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C20H21N5O3/c1-27-15-8-2-3-9-16(15)28-20-14(7-6-11-21-20)13-22-19(26)18-24-23-17-10-4-5-12-25(17)18/h2-3,6-9,11H,4-5,10,12-13H2,1H3,(H,22,26)
• InChIKey: SCVOEVMXLYOJTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.651816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8082439
• LogD (pH = 7.4): 1.8083682
• Log P: 1.8083719
• 摩尔折射率: 104.9882 cm^3
• 极化性: 39.003433 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.43
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6