N-cyclopropyl-3-(2-fluorophenyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 377050
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(n[nH]1)c1c(F)cccc1)C1CC1
• Canonical SMILES: Fc1ccccc1c1n[nH]c(c1)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H22FN5O/c1-12-16(13(2)25(3)24-12)11-26(14-8-9-14)20(27)19-10-18(22-23-19)15-6-4-5-7-17(15)21/h4-7,10,14H,8-9,11H2,1-3H3,(H,22,23)
• InChIKey: NNGAOZYZUNGBDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(2-fluorophenyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(2-fluorophenyl)-N-[(trimethylpyrazol-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-3-(2-fluorophenyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.038488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6178298
• LogD (pH = 7.4): 2.6103773
• Log P: 2.6200302
• 摩尔折射率: 113.9437 cm^3
• 极化性: 38.90986 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.38
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5