2-[methyl({4-methyl-5-[1-(pyrazin-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethan-1-ol

• ChemBase编号: 646826
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1(c(nnc1C1CCN(c2nccnc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1nccnc1)C
• InChI: InChI=1S/C16H25N7O/c1-21(9-10-24)12-15-19-20-16(22(15)2)13-3-7-23(8-4-13)14-11-17-5-6-18-14/h5-6,11,13,24H,3-4,7-10,12H2,1-2H3
• InChIKey: YEZSIPICFVIRTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8298466
• LogD (pH = 7.4): -0.9371502
• Log P: -0.89761513
• 摩尔折射率: 94.9529 cm^3
• 极化性: 34.90026 Å^3
• 极化表面积: 83.2 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: 0.08
• LOG S: -1.99
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6