3-cyclohexyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 456680
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(C(=O)NC(Cc2[nH]nc(c2)C)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H25N5O/c1-11(8-14-9-12(2)20-21-14)19-17(23)15-10-18-22-16(15)13-6-4-3-5-7-13/h9-11,13H,3-8H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: RUHHYVOLBNRRMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.320153
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.151739
• LogD (pH = 7.4): 2.1526458
• Log P: 2.1531818
• 摩尔折射率: 91.5674 cm^3
• 极化性: 33.911438 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 2.82
• LOG S: -3.91
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5