2-[5-(2H-1,2,3-benzotriazol-2-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 482238
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1(nc2c(n1)cccc2)Cc1nc(nn1CCO)CC1CCN(CC1)C
• Canonical SMILES: OCCn1nc(nc1Cn1nc2c(n1)cccc2)CC1CCN(CC1)C
• InChI: InChI=1S/C18H25N7O/c1-23-8-6-14(7-9-23)12-17-19-18(24(22-17)10-11-26)13-25-20-15-4-2-3-5-16(15)21-25/h2-5,14,26H,6-13H2,1H3
• InChIKey: BTZRMQJUBHAGMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385994
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6137193
• LogD (pH = 7.4): 0.07258564
• Log P: 1.6021934
• 摩尔折射率: 122.8314 cm^3
• 极化性: 38.875797 Å^3
• 极化表面积: 84.89 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: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.18
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 6