N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 628564
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C18H30N4O2/c1-2-6-15-13-16(21-20-15)17(23)19-14-18(7-4-3-5-8-18)22-9-11-24-12-10-22/h13H,2-12,14H2,1H3,(H,19,23)(H,20,21)
• InChIKey: AVMYFGHYXMCWSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-{[1-(4-morpholinyl)cyclohexyl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.797882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40142766
• LogD (pH = 7.4): 1.8698522
• Log P: 2.0714052
• 摩尔折射率: 95.4148 cm^3
• 极化性: 36.44733 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 1.21
• LOG S: -2.67
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6