6-({4-[2-(3-methylphenyl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}methyl)pyrimidin-4-ol

• ChemBase编号: 847125
• 分子式: C18H15N7O
• 平均质量: 345.358
• 单一同位素质量: 345.13380814
• SMILES: c1(nnn(c1)Cc1cc(ncn1)O)c1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)c1nnn(c1)Cc1ncnc(c1)O
• InChI: InChI=1S/C18H15N7O/c1-12-3-2-4-13(5-12)18-19-7-14(8-20-18)16-10-25(24-23-16)9-15-6-17(26)22-11-21-15/h2-8,10-11H,9H2,1H3,(H,21,22,26)
• InChIKey: ZMAJTVPQSBJRFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({4-[2-(3-methylphenyl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}methyl)pyrimidin-4-ol
• IUPAC传统名: 6-({4-[2-(3-methylphenyl)pyrimidin-5-yl]-1,2,3-triazol-1-yl}methyl)pyrimidin-4-ol
• 别名: 6-({4-[2-(3-methylphenyl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}methyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.279431
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9994419
• LogD (pH = 7.4): 2.9994476
• Log P: 2.9994533
• 摩尔折射率: 118.2483 cm^3
• 极化性: 37.642376 Å^3
• 极化表面积: 102.5 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: 7
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.03
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 4