3-(3-fluorophenyl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 489891
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCCc1n2c(nn1)cccc2
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C19H17FN6O/c20-14-6-3-5-13(11-14)18-15(12-22-25-18)19(27)21-9-4-8-17-24-23-16-7-1-2-10-26(16)17/h1-3,5-7,10-12H,4,8-9H2,(H,21,27)(H,22,25)
• InChIKey: HAAFXOPWOXNCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.695991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6764182
• LogD (pH = 7.4): 1.6745112
• Log P: 1.6766893
• 摩尔折射率: 102.1897 cm^3
• 极化性: 37.783936 Å^3
• 极化表面积: 87.97 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: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.78
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6