5-{4-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}pentan-1-ol

• ChemBase编号: 492306
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(nnn(c1)CCCCCO)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: OCCCCCn1nnc(c1)c1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C17H21N5O/c1-14-12-15(22-10-5-8-18-22)6-7-16(14)17-13-21(20-19-17)9-3-2-4-11-23/h5-8,10,12-13,23H,2-4,9,11H2,1H3
• InChIKey: VNDVVCBOGYMMPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}pentan-1-ol
• IUPAC传统名: 5-{4-[2-methyl-4-(pyrazol-1-yl)phenyl]-1,2,3-triazol-1-yl}pentan-1-ol
• 别名: 5-{4-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}pentan-1-ol

理论计算性质

JChem

• Acid pKa: 16.843908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9842765
• LogD (pH = 7.4): 2.984334
• Log P: 2.9843347
• 摩尔折射率: 101.8888 cm^3
• 极化性: 35.81121 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.05
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 7