3-cyclohexyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 639075
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCN1CCOCC1
• InChI: InChI=1S/C16H26N4O2/c21-16(17-6-7-20-8-10-22-11-9-20)14-12-18-19-15(14)13-4-2-1-3-5-13/h12-13H,1-11H2,(H,17,21)(H,18,19)
• InChIKey: WFWGEDCMDGPZJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.334698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83660644
• LogD (pH = 7.4): 1.3821095
• Log P: 1.3967626
• 摩尔折射率: 86.6078 cm^3
• 极化性: 32.770607 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: 1.12
• LOG S: -2.39
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5