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

• ChemBase编号: 476144
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: N1(C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1CCCC1C(=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H23N5OS/c1-2-25-12-15(10-22-25)11-24-9-3-4-19(24)20(26)23-17-7-5-16(6-8-17)18-13-27-14-21-18/h5-8,10,12-14,19H,2-4,9,11H2,1H3,(H,23,26)
• InChIKey: YINMZBDGCWDGOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.065154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5768536
• LogD (pH = 7.4): 2.8183224
• Log P: 2.921218
• 摩尔折射率: 119.8735 cm^3
• 极化性: 42.090725 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: 2.83
• LOG S: -4.38
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5