N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 666445
• 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)NCCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H20N4OS/c1-9-10(2)21-13(17-9)7-4-8-16-15(20)14-11-5-3-6-12(11)18-19-14/h3-8H2,1-2H3,(H,16,20)(H,18,19)
• InChIKey: AGBQXVRJXQDPTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.049177
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2674716
• LogD (pH = 7.4): 2.2686963
• Log P: 2.268713
• 摩尔折射率: 84.5114 cm^3
• 极化性: 31.071312 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.88
• LOG S: -3.03
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5