N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 676576
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCC2)C)CCc1scnc1C
• InChI: InChI=1S/C15H20N4OS/c1-10-14(21-9-16-10)6-7-15(20)19(2)8-13-11-4-3-5-12(11)17-18-13/h9H,3-8H2,1-2H3,(H,17,18)
• InChIKey: BANAQWYSYNLCKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.415944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.500038
• LogD (pH = 7.4): 1.5004772
• Log P: 1.5004829
• 摩尔折射率: 84.0107 cm^3
• 极化性: 31.345814 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: 1.16
• LOG S: -2.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5