N-[1-(cyclohex-1-en-1-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 394793
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C16H23N3O/c1-12(13-7-3-2-4-8-13)18-16(20)14-11-17-19-10-6-5-9-15(14)19/h7,11-12H,2-6,8-10H2,1H3,(H,18,20)
• InChIKey: NWZHXRUEBFZWHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.833466
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3717358
• LogD (pH = 7.4): 2.3717737
• Log P: 2.3717742
• 摩尔折射率: 92.4164 cm^3
• 极化性: 30.214088 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.85
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3