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

• ChemBase编号: 782604
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: N1(C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)Cc1cn(nc1)C
• Canonical SMILES: O=C(C1CCCN1Cc1cnn(c1)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H21N5OS/c1-23-10-14(9-21-23)11-24-8-2-3-18(24)19(25)22-16-6-4-15(5-7-16)17-12-26-13-20-17/h4-7,9-10,12-13,18H,2-3,8,11H2,1H3,(H,22,25)
• InChIKey: BGGZLWWNBCOYRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.065155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1548121
• LogD (pH = 7.4): 2.446118
• Log P: 2.56441
• 摩尔折射率: 115.1249 cm^3
• 极化性: 40.24865 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.01
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5