2-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 794447
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: c1(n(nc(n1)C(C)C)c1c(cncc1)C)c1c(cc(n2nnnc2)cc1)O
• Canonical SMILES: Oc1cc(ccc1c1nc(nn1c1ccncc1C)C(C)C)n1cnnn1
• InChI: InChI=1S/C18H18N8O/c1-11(2)17-21-18(26(22-17)15-6-7-19-9-12(15)3)14-5-4-13(8-16(14)27)25-10-20-23-24-25/h4-11,27H,1-3H3
• InChIKey: SNVQRRFEFHSKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC传统名: 2-[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-5-(1,2,3,4-tetrazol-1-yl)phenol
• 别名: 2-[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-5-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.79334
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0340643
• LogD (pH = 7.4): 2.5804331
• Log P: 2.7836044
• 摩尔折射率: 114.3213 cm^3
• 极化性: 39.03564 Å^3
• 极化表面积: 107.43 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: 2.85
• LOG S: -3.69
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 4