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

• ChemBase编号: 790982
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nccnc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1nccnc1)C
• InChI: InChI=1S/C17H25N7O2/c1-22(9-10-25)12-15-20-21-16(23(15)2)13-3-7-24(8-4-13)17(26)14-11-18-5-6-19-14/h5-6,11,13,25H,3-4,7-10,12H2,1-2H3
• InChIKey: HGJHYTPHMLPVMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-methyl-5-[1-(pyrazine-2-carbonyl)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-(pyrazine-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• 别名: 2-[methyl({4-methyl-5-[1-(pyrazin-2-ylcarbonyl)piperidin-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): -2.7907922
• LogD (pH = 7.4): -1.9504514
• Log P: -1.9162738
• 摩尔折射率: 98.7106 cm^3
• 极化性: 36.711716 Å^3
• 极化表面积: 100.27 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: 1
• Log P: -1.31
• LOG S: -2.01
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 6