N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 464541
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2cc(Cl)ccc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl)C
• InChI: InChI=1S/C20H25ClN4O2/c1-3-8-25-13-18(14(2)23-25)20(27)22-17-11-19(26)24(12-17)9-7-15-5-4-6-16(21)10-15/h4-6,10,13,17H,3,7-9,11-12H2,1-2H3,(H,22,27)
• InChIKey: SPKBQYRUYAOFER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.578798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.346814
• LogD (pH = 7.4): 2.3469474
• Log P: 2.3469493
• 摩尔折射率: 117.0738 cm^3
• 极化性: 40.19709 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.34
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5