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

• ChemBase编号: 506058
• 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)NC(C1=CCCCC1)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C18H21N3O2/c1-12(13-5-3-2-4-6-13)19-18(23)17-11-16(20-21-17)14-7-9-15(22)10-8-14/h5,7-12,22H,2-4,6H2,1H3,(H,19,23)(H,20,21)
• InChIKey: AIDLSUZIIVJFCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.146193
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2043712
• LogD (pH = 7.4): 3.1968586
• Log P: 3.2044902
• 摩尔折射率: 91.2799 cm^3
• 极化性: 35.29259 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 2.38
• LOG S: -2.92
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4