N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 373984
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C21H23FN4O/c1-14(2)12-18-13-19(26(3)25-18)21(27)24-20(16-8-10-23-11-9-16)15-4-6-17(22)7-5-15/h4-11,13-14,20H,12H2,1-3H3,(H,24,27)
• InChIKey: ZJUDSCHBJZTQLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[(4-fluorophenyl)(4-pyridinyl)methyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.450193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2862923
• LogD (pH = 7.4): 3.3910964
• Log P: 3.39266
• 摩尔折射率: 114.1369 cm^3
• 极化性: 38.804222 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.27
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6