1-(morpholin-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]cyclohexane-1-carboxamide

• ChemBase编号: 591676
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: C1(N2CCOCC2)(C(=O)NCCc2c[nH]nc2)CCCCC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCOCC1)NCCc1c[nH]nc1
• InChI: InChI=1S/C16H26N4O2/c21-15(17-7-4-14-12-18-19-13-14)16(5-2-1-3-6-16)20-8-10-22-11-9-20/h12-13H,1-11H2,(H,17,21)(H,18,19)
• InChIKey: VARGZAUYYOKRNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2590275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13423045
• LogD (pH = 7.4): 1.1080233
• Log P: 1.2111218
• 摩尔折射率: 85.9751 cm^3
• 极化性: 33.0552 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: 0.69
• LOG S: -2.02
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5