N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,4-dimethyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 766686
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: CN(C(=O)c1sc(nc1C)C(C)C)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H22N4OS/c1-9(2)15-17-10(3)14(22-15)16(21)20(4)8-13-11-6-5-7-12(11)18-19-13/h9H,5-8H2,1-4H3,(H,18,19)
• InChIKey: UVKXCEQSGNNKOT-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,4-dimethyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-isopropyl-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-N,4-dimethyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.415903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4421694
• LogD (pH = 7.4): 2.4423335
• Log P: 2.4423356
• 摩尔折射率: 88.8464 cm^3
• 极化性: 32.909126 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4