3-cyclohexyl-N-[1-(methylcarbamoyl)cyclohexyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 819173
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(C(=O)NC2(C(=O)NC)CCCCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C18H28N4O2/c1-19-17(24)18(10-6-3-7-11-18)21-16(23)14-12-20-22-15(14)13-8-4-2-5-9-13/h12-13H,2-11H2,1H3,(H,19,24)(H,20,22)(H,21,23)
• InChIKey: BGATWHVHCKJAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[1-(methylcarbamoyl)cyclohexyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[1-(methylcarbamoyl)cyclohexyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-{1-[(methylamino)carbonyl]cyclohexyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.253437
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5186346
• LogD (pH = 7.4): 2.518148
• Log P: 2.518753
• 摩尔折射率: 93.3717 cm^3
• 极化性: 35.446968 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 2.31
• LOG S: -3.6
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4