3-(3-methoxyphenyl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 650001
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C19H17N7O2/c1-28-14-4-2-3-13(9-14)17-15(10-22-25-17)19(27)21-11-16-23-18(26-24-16)12-5-7-20-8-6-12/h2-10H,11H2,1H3,(H,21,27)(H,22,25)(H,23,24,26)
• InChIKey: GFFMIGGFXWEPMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7587447
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8162389
• LogD (pH = 7.4): 1.6667076
• Log P: 1.8197513
• 摩尔折射率: 115.0032 cm^3
• 极化性: 40.18062 Å^3
• 极化表面积: 121.47 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: 3
• Log P: 1.13
• LOG S: -2.9
• 极化表面积: 121.47 Å^2
• 可自由旋转的化学键: 6