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

• ChemBase编号: 864402
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C20H27FN4O/c1-3-6-17-13-18(24(2)23-17)20(26)22-14-19(25-11-4-5-12-25)15-7-9-16(21)10-8-15/h7-10,13,19H,3-6,11-12,14H2,1-2H3,(H,22,26)
• InChIKey: GTQPHASIJVCHOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.418539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9347272
• LogD (pH = 7.4): 2.609803
• Log P: 3.023282
• 摩尔折射率: 112.6927 cm^3
• 极化性: 38.280315 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7