2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 507598
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCC(C1)c1ccccc1Cl)C
• InChI: InChI=1S/C19H25ClN4O/c1-4-24-14(3)19(13(2)22-24)21-18(25)12-23-10-9-15(11-23)16-7-5-6-8-17(16)20/h5-8,15H,4,9-12H2,1-3H3,(H,21,25)
• InChIKey: NAYZHRLUJSFXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• 别名: 2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.426486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5582618
• LogD (pH = 7.4): 2.6570842
• Log P: 2.7266731
• 摩尔折射率: 114.6556 cm^3
• 极化性: 38.69195 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.97
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5