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

• ChemBase编号: 741138
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(C(=O)N(Cc2nc(sc2)C(C)C)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C18H26N4OS/c1-12(2)17-20-14(11-24-17)10-22(3)18(23)15-9-19-21-16(15)13-7-5-4-6-8-13/h9,11-13H,4-8,10H2,1-3H3,(H,19,21)
• InChIKey: KWHJNZMSMDWRRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.186257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6509144
• LogD (pH = 7.4): 3.6515398
• Log P: 3.6516192
• 摩尔折射率: 97.3518 cm^3
• 极化性: 36.724182 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: 3.01
• LOG S: -4.3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5