N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 547535
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(nc(sc1)CCC)C(=O)N(Cc1c2c(n[nH]1)CCC2)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C15H20N4OS/c1-3-5-14-16-13(9-21-14)15(20)19(2)8-12-10-6-4-7-11(10)17-18-12/h9H,3-8H2,1-2H3,(H,17,18)
• InChIKey: IJHZHIXTINMDRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-methyl-2-propyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.661679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4135294
• LogD (pH = 7.4): 2.4143004
• Log P: 2.4143102
• 摩尔折射率: 84.0697 cm^3
• 极化性: 31.151434 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5