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

• ChemBase编号: 650972
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H25N5O/c1-2-8-22-12-13(10-20-22)9-18-17(23)15-11-19-21-16(15)14-6-4-3-5-7-14/h10-12,14H,2-9H2,1H3,(H,18,23)(H,19,21)
• InChIKey: BSNUJCOTSWFGMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.312926
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6280892
• LogD (pH = 7.4): 2.6277533
• Log P: 2.628282
• 摩尔折射率: 102.3028 cm^3
• 极化性: 33.908657 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.06
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6