N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 565346
• 分子式: C20H20FN7O
• 平均质量: 393.4175032
• 单一同位素质量: 393.17133652
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1c(n[nH]c1)c1ccc(cc1)F)C)C(C)C)ncn2
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)C
• InChI: InChI=1S/C20H20FN7O/c1-12(2)17-8-16(25-20-22-11-24-28(17)20)19(29)27(3)10-14-9-23-26-18(14)13-4-6-15(21)7-5-13/h4-9,11-12H,10H2,1-3H3,(H,23,26)
• InChIKey: BKIDMVXWUJQPCC-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-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7-isopropyl-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7-isopropyl-N-methyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.496695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1877644
• LogD (pH = 7.4): 3.187885
• Log P: 3.1878867
• 摩尔折射率: 119.5306 cm^3
• 极化性: 40.50537 Å^3
• 极化表面积: 92.07 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: 1.0
• LOG S: -2.92
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5