N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1-(morpholin-4-yl)cyclohexane-1-carboxamide

• ChemBase编号: 822479
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: n1(c(c(cn1)C(NC(=O)C1(N2CCOCC2)CCCCC1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCOCC1)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C24H34N4O2/c1-18-9-5-6-10-22(18)28-20(3)21(17-25-28)19(2)26-23(29)24(11-7-4-8-12-24)27-13-15-30-16-14-27/h5-6,9-10,17,19H,4,7-8,11-16H2,1-3H3,(H,26,29)
• InChIKey: YXFOPPOYZLMLKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1-(4-morpholinyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.04259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6449852
• LogD (pH = 7.4): 3.7608151
• Log P: 3.8336527
• 摩尔折射率: 120.5041 cm^3
• 极化性: 46.84203 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.55
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5