N-(6-chloropyridin-3-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 363456
• 分子式: C15H18ClN5O
• 平均质量: 319.78932
• 单一同位素质量: 319.1199879
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2cnc(Cl)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C15H18ClN5O/c1-10-7-11(2)21(19-10)13-5-6-20(9-13)15(22)18-12-3-4-14(16)17-8-12/h3-4,7-8,13H,5-6,9H2,1-2H3,(H,18,22)
• InChIKey: VPGMYLNRQQZTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloropyridin-3-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(6-chloropyridin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carboxamide
• 别名: N-(6-chloropyridin-3-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.111108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4372555
• LogD (pH = 7.4): 1.4399835
• Log P: 1.4400265
• 摩尔折射率: 98.4005 cm^3
• 极化性: 32.140957 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.15
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2