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

• ChemBase编号: 740595
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C20H25FN4O/c1-13-18(19(24-23-13)15-4-5-15)20(26)22-12-17(25-10-2-3-11-25)14-6-8-16(21)9-7-14/h6-9,15,17H,2-5,10-12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: RAHBORIVTMCSDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.9924
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3712193
• LogD (pH = 7.4): 2.0456874
• Log P: 2.4578311
• 摩尔折射率: 100.7144 cm^3
• 极化性: 37.55821 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.59
• LOG S: -4.01
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6