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

• ChemBase编号: 774196
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C18H30N4O2/c1-3-15-14(2)16(21-20-15)17(23)19-13-18(7-5-4-6-8-18)22-9-11-24-12-10-22/h3-13H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: ISBJCSJDUDCAAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.81375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43470523
• LogD (pH = 7.4): 1.9264015
• Log P: 2.140258
• 摩尔折射率: 95.855 cm^3
• 极化性: 36.371586 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.61
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5