[4-({4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}methyl)phenyl]methanol

• ChemBase编号: 843182
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c2nnn(c2)Cc2ccc(cc2)CO)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)c1nnn(c1)Cc1ccc(cc1)CO)C
• InChI: InChI=1S/C17H19N5O/c1-3-8-21-10-16(13(2)19-21)17-11-22(20-18-17)9-14-4-6-15(12-23)7-5-14/h3-7,10-11,23H,1,8-9,12H2,2H3
• InChIKey: PQNSXJWHRJLCHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({4-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-1,2,3-triazol-1-yl}methyl)phenyl]methanol
• 别名: (4-{[4-(1-allyl-3-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methanol

理论计算性质

Provided by Chembridge

• Log P: 1.4
• LOG S: -2.65
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 112.1687 cm^3
• 极化性: 34.888485 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.021605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3006606
• LogD (pH = 7.4): 2.300906
• Log P: 2.300909