4-(cyclohex-3-en-1-yl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazole

• ChemBase编号: 764136
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)Cn1nnc(c1)C1CC=CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1Cn1nnc(c1)C1CCC=CC1
• InChI: InChI=1S/C19H21N5O/c1-25-17-9-7-15(8-10-17)19-16(11-20-22-19)12-24-13-18(21-23-24)14-5-3-2-4-6-14/h2-3,7-11,13-14H,4-6,12H2,1H3,(H,20,22)
• InChIKey: UEIAWHNMMCZXGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohex-3-en-1-yl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(cyclohex-3-en-1-yl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,2,3-triazole
• 别名: 4-cyclohex-3-en-1-yl-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 15.387571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8071032
• LogD (pH = 7.4): 3.8072405
• Log P: 3.8072424
• 摩尔折射率: 109.7561 cm^3
• 极化性: 37.890884 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.34
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5