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

• ChemBase编号: 565322
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)N2C(c3nccs3)CCC2)cc1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C19H21N5OS/c1-13-12-14(2)24(22-13)16-7-5-15(6-8-16)21-19(25)23-10-3-4-17(23)18-20-9-11-26-18/h5-9,11-12,17H,3-4,10H2,1-2H3,(H,21,25)
• InChIKey: NOWINAAVKDBJNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.53501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.81422
• LogD (pH = 7.4): 2.8156803
• Log P: 2.8156989
• 摩尔折射率: 103.9283 cm^3
• 极化性: 39.110767 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.12
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3