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

• ChemBase编号: 341863
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: n1(ncc(c1)CN1C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCCN1Cc1cnn(c1)C(C)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C21H25N5OS/c1-15(2)26-12-16(10-23-26)11-25-9-3-4-20(25)21(27)24-18-7-5-17(6-8-18)19-13-28-14-22-19/h5-8,10,12-15,20H,3-4,9,11H2,1-2H3,(H,24,27)
• InChIKey: XBQABHCJNQOXAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.75
• 极化表面积: 63.05 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.065153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.051233
• LogD (pH = 7.4): 3.247094
• Log P: 3.337793
• 摩尔折射率: 124.2923 cm^3
• 极化性: 43.933167 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6