N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 701560
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: n1(nccc1CCC(=O)NC(C1=CCCCC1)C)C
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)CCc1ccnn1C
• InChI: InChI=1S/C15H23N3O/c1-12(13-6-4-3-5-7-13)17-15(19)9-8-14-10-11-16-18(14)2/h6,10-12H,3-5,7-9H2,1-2H3,(H,17,19)
• InChIKey: UHBGEGMQKBZNOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.609667
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8673632
• LogD (pH = 7.4): 1.867481
• Log P: 1.8674825
• 摩尔折射率: 88.5572 cm^3
• 极化性: 29.389359 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.68
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5