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

• ChemBase编号: 862326
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1nnc2n1CCCC2)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C16H18N6OS/c1-21(10-11-9-12(18-17-11)13-5-4-8-24-13)16(23)15-20-19-14-6-2-3-7-22(14)15/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,17,18)
• InChIKey: CYCIVEIKVBUDHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-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: 12.683731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3469588
• LogD (pH = 7.4): 1.3470525
• Log P: 1.3470558
• 摩尔折射率: 94.2433 cm^3
• 极化性: 35.308212 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.63
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4