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

• ChemBase编号: 403445
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C20H19FN4O/c1-12-8-9-22-17(10-12)19(13-6-7-13)23-20(26)18-11-16(24-25-18)14-4-2-3-5-15(14)21/h2-5,8-11,13,19H,6-7H2,1H3,(H,23,26)(H,24,25)
• InChIKey: ICROBZNLVTYZQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.066925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4657712
• LogD (pH = 7.4): 3.5316792
• Log P: 3.5417523
• 摩尔折射率: 97.2406 cm^3
• 极化性: 37.673748 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.61
• LOG S: -2.68
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5