1-(3-chloro-4-methoxyphenyl)-N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 397470
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: N1(C(=O)CC(C(=O)N(Cc2n[nH]cc2)C)C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C17H19ClN4O3/c1-21(10-12-5-6-19-20-12)17(24)11-7-16(23)22(9-11)13-3-4-15(25-2)14(18)8-13/h3-6,8,11H,7,9-10H2,1-2H3,(H,19,20)
• InChIKey: SYOSDJQVJSZSLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.185494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87753075
• LogD (pH = 7.4): 0.87758833
• Log P: 0.8775891
• 摩尔折射率: 93.6795 cm^3
• 极化性: 35.776684 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.38
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5