5-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 406189
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C19H32N4O2/c1-3-9-23-16(2)17(14-21-23)18(24)20-15-19(7-5-4-6-8-19)22-10-12-25-13-11-22/h14H,3-13,15H2,1-2H3,(H,20,24)
• InChIKey: JIULMNLCDQBAOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-{[1-(4-morpholinyl)cyclohexyl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.745641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40591112
• LogD (pH = 7.4): 1.8769827
• Log P: 2.0774972
• 摩尔折射率: 111.3562 cm^3
• 极化性: 38.20666 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6