3-(3-methoxyphenyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 557912
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1n2c(nn1)CCCC2
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H20N6O2/c1-26-13-6-4-5-12(9-13)17-14(10-20-23-17)18(25)19-11-16-22-21-15-7-2-3-8-24(15)16/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,19,25)(H,20,23)
• InChIKey: YITJYMWBLNNQEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.71862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.96374846
• LogD (pH = 7.4): 0.962111
• Log P: 0.9641809
• 摩尔折射率: 98.8922 cm^3
• 极化性: 37.296852 Å^3
• 极化表面积: 97.72 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: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.42
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5