1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 441057
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(c(n(nc1)CC)C)CN1C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCCC1C(=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C21H25N5OS/c1-3-26-15(2)17(11-23-26)12-25-10-4-5-20(25)21(27)24-18-8-6-16(7-9-18)19-13-28-14-22-19/h6-9,11,13-14,20H,3-5,10,12H2,1-2H3,(H,24,27)
• InChIKey: SCPRUJMRSRJZCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.065159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5579975
• LogD (pH = 7.4): 2.9587016
• Log P: 3.1207793
• 摩尔折射率: 125.0232 cm^3
• 极化性: 43.854015 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.71
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5