N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 772280
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C17H20N4O/c1-12(13-7-3-2-4-8-13)19-17(22)16-11-15(20-21-16)14-9-5-6-10-18-14/h5-7,9-12H,2-4,8H2,1H3,(H,19,22)(H,20,21)
• InChIKey: WREJJDJTRKXOBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8509655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6760256
• LogD (pH = 7.4): 2.6614997
• Log P: 2.6762335
• 摩尔折射率: 86.7701 cm^3
• 极化性: 33.807255 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.91
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4