3-cyclohexyl-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 489632
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N(Cc2occc2)Cc2ccncc2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N(Cc1ccco1)Cc1ccncc1
• InChI: InChI=1S/C21H24N4O2/c26-21(19-13-23-24-20(19)17-5-2-1-3-6-17)25(15-18-7-4-12-27-18)14-16-8-10-22-11-9-16/h4,7-13,17H,1-3,5-6,14-15H2,(H,23,24)
• InChIKey: GEEHFZOIQVNOIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(2-furylmethyl)-N-(4-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.82
• 极化表面积: 75.02 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.134408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0021076
• LogD (pH = 7.4): 3.1101148
• Log P: 3.111815
• 摩尔折射率: 103.8701 cm^3
• 极化性: 39.051086 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6