N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 826906
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1n[nH]c2c1CCC2)C)C)C
• InChI: InChI=1S/C15H20N4OS/c1-8(13-9(2)21-10(3)16-13)19(4)15(20)14-11-6-5-7-12(11)17-18-14/h8H,5-7H2,1-4H3,(H,17,18)
• InChIKey: WFRBWCOBLISFHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.917954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5321925
• LogD (pH = 7.4): 2.5354376
• Log P: 2.5354793
• 摩尔折射率: 84.4476 cm^3
• 极化性: 31.071014 Å^3
• 极化表面积: 61.88 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: 0.92
• LOG S: -2.2
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3