N-butyl-3-cyclohexyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 473292
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(C(=O)N(Cc2cnccc2)CCCC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CCCCN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C20H28N4O/c1-2-3-12-24(15-16-8-7-11-21-13-16)20(25)18-14-22-23-19(18)17-9-5-4-6-10-17/h7-8,11,13-14,17H,2-6,9-10,12,15H2,1H3,(H,22,23)
• InChIKey: SRQOVPCEIPYCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-cyclohexyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-butyl-3-cyclohexyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: N-butyl-3-cyclohexyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.173356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.57862
• LogD (pH = 7.4): 3.649911
• Log P: 3.6509943
• 摩尔折射率: 100.7402 cm^3
• 极化性: 38.113415 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.24
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7