3-(3-chlorophenyl)-N-(3-methyl-1-propyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 679651
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(NC(=O)N2CC(c3cc(Cl)ccc3)CC2)n(nc(c1)C)CCC
• Canonical SMILES: CCCn1nc(cc1NC(=O)N1CCC(C1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C18H23ClN4O/c1-3-8-23-17(10-13(2)21-23)20-18(24)22-9-7-15(12-22)14-5-4-6-16(19)11-14/h4-6,10-11,15H,3,7-9,12H2,1-2H3,(H,20,24)
• InChIKey: ACPWBMSMPVUGJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-N-(3-methyl-1-propyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(3-chlorophenyl)-N-(5-methyl-2-propylpyrazol-3-yl)pyrrolidine-1-carboxamide
• 别名: 3-(3-chlorophenyl)-N-(3-methyl-1-propyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.228457
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.360694
• LogD (pH = 7.4): 3.3612258
• Log P: 3.3612332
• 摩尔折射率: 108.3243 cm^3
• 极化性: 36.62093 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.87
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4