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

• ChemBase编号: 336616
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N(Cc2cnccc2)CCOC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COCCN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C19H26N4O2/c1-25-11-10-23(14-15-6-5-9-20-12-15)19(24)17-13-21-22-18(17)16-7-3-2-4-8-16/h5-6,9,12-13,16H,2-4,7-8,10-11,14H2,1H3,(H,21,22)
• InChIKey: HOZDXQAXJZZBIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.161214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.207747
• LogD (pH = 7.4): 2.2790344
• Log P: 2.28012
• 摩尔折射率: 97.9101 cm^3
• 极化性: 36.971535 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.92
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7