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

• ChemBase编号: 725770
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCC(c1ccc(cc1)F)N1CCCC1)C
• InChI: InChI=1S/C20H27FN4O/c1-3-10-25-14-18(15(2)23-25)20(26)22-13-19(24-11-4-5-12-24)16-6-8-17(21)9-7-16/h6-9,14,19H,3-5,10-13H2,1-2H3,(H,22,26)
• InChIKey: KDFJMXQVQSTJNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.47143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76227325
• LogD (pH = 7.4): 2.432545
• Log P: 2.8375068
• 摩尔折射率: 112.8599 cm^3
• 极化性: 38.279118 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: 2.45
• LOG S: -3.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7