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

• ChemBase编号: 751008
• 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)c1nccnc1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C18H20N6OS/c25-17(14-9-22-24-16(14)12-4-2-1-3-5-12)21-8-13-11-26-18(23-13)15-10-19-6-7-20-15/h6-7,9-12H,1-5,8H2,(H,21,25)(H,22,24)
• InChIKey: WWRWKXXXPYPQTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.305061
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0365133
• LogD (pH = 7.4): 2.0360947
• Log P: 2.036632
• 摩尔折射率: 109.2288 cm^3
• 极化性: 37.956215 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: 3.34
• LOG S: -4.74
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5