N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 550737
• 分子式: C19H16FN7O
• 平均质量: 377.3750432
• 单一同位素质量: 377.14003639
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(=O)c1cc(n2cnnc2)ncc1)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)c1ccnc(c1)n1cnnc1)C
• InChI: InChI=1S/C19H16FN7O/c1-26(10-15-9-22-25-18(15)13-2-4-16(20)5-3-13)19(28)14-6-7-21-17(8-14)27-11-23-24-12-27/h2-9,11-12H,10H2,1H3,(H,22,25)
• InChIKey: GGCZOWYJFXHKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.496703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6547381
• LogD (pH = 7.4): 1.6551654
• Log P: 1.6551709
• 摩尔折射率: 114.5316 cm^3
• 极化性: 38.5016 Å^3
• 极化表面积: 92.59 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: 1
• Log P: 0.0
• LOG S: -3.26
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5