3-cyclohexyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 469524
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H20N6OS/c25-17(14-10-22-24-15(14)12-5-2-1-3-6-12)21-9-13-11-26-18(23-13)16-19-7-4-8-20-16/h4,7-8,10-12H,1-3,5-6,9H2,(H,21,25)(H,22,24)
• InChIKey: CNAJZRAQJGRYSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.305054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.758502
• LogD (pH = 7.4): 2.7580829
• Log P: 2.7586198
• 摩尔折射率: 120.8538 cm^3
• 极化性: 37.31307 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.29
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5