N-[1-(cyclohex-1-en-1-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 677361
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1(n(ncc1)C(C)C)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1ccnn1C(C)C
• InChI: InChI=1S/C15H23N3O/c1-11(2)18-14(9-10-16-18)15(19)17-12(3)13-7-5-4-6-8-13/h7,9-12H,4-6,8H2,1-3H3,(H,17,19)
• InChIKey: NXWINYFFBDEDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-isopropylpyrazole-3-carboxamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-1-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.524077
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3720255
• LogD (pH = 7.4): 2.3720386
• Log P: 2.3720388
• 摩尔折射率: 88.9182 cm^3
• 极化性: 29.1807 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.08
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4