2-{3-[(1-methylpiperidin-4-yl)methyl]-5-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 338421
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(nc(nn1CCO)CC1CCN(CC1)C)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: OCCn1nc(nc1c1ccccc1c1nnn[nH]1)CC1CCN(CC1)C
• InChI: InChI=1S/C18H24N8O/c1-25-8-6-13(7-9-25)12-16-19-18(26(22-16)10-11-27)15-5-3-2-4-14(15)17-20-23-24-21-17/h2-5,13,27H,6-12H2,1H3,(H,20,21,23,24)
• InChIKey: MQERSFYUKWCRGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.166262
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.59066236
• LogD (pH = 7.4): -0.54181576
• Log P: -0.55999905
• 摩尔折射率: 137.8174 cm^3
• 极化性: 39.698948 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.95
• LOG S: -1.69
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6