N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 449228
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(nn(c(c1)C)C)C(=O)NC1CC(=O)N(C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)c1cc(n(n1)C)C
• InChI: InChI=1S/C18H21ClN4O2/c1-12-8-16(21-22(12)2)18(25)20-15-10-17(24)23(11-15)7-6-13-4-3-5-14(19)9-13/h3-5,8-9,15H,6-7,10-11H2,1-2H3,(H,20,25)
• InChIKey: DPQAAIXDBLZNNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.34274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9216564
• LogD (pH = 7.4): 1.9216604
• Log P: 1.9216605
• 摩尔折射率: 107.9874 cm^3
• 极化性: 36.534317 Å^3
• 极化表面积: 67.23 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: 2.87
• LOG S: -4.92
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5