N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 419394
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCC1=CCCCC1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C18H21N3O2/c22-15-8-6-14(7-9-15)16-12-17(21-20-16)18(23)19-11-10-13-4-2-1-3-5-13/h4,6-9,12,22H,1-3,5,10-11H2,(H,19,23)(H,20,21)
• InChIKey: DBDSJUMQEMHBER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.149987
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.076458
• LogD (pH = 7.4): 3.0690103
• Log P: 3.0765765
• 摩尔折射率: 91.6161 cm^3
• 极化性: 35.29261 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 2.48
• LOG S: -3.01
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5