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

• ChemBase编号: 778416
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1(c(nnc1C1CCN(c2nccnc2C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1nccnc1C)C
• InChI: InChI=1S/C17H27N7O/c1-13-16(19-7-6-18-13)24-8-4-14(5-9-24)17-21-20-15(23(17)3)12-22(2)10-11-25/h6-7,14,25H,4-5,8-12H2,1-3H3
• InChIKey: CJNGRLVWLHECQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-methyl-5-[1-(3-methylpyrazin-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-(3-methylpyrazin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• 别名: 2-[methyl({4-methyl-5-[1-(3-methylpyrazin-2-yl)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): -1.6985489
• LogD (pH = 7.4): -0.80578095
• Log P: -0.766245
• 摩尔折射率: 99.5444 cm^3
• 极化性: 36.66197 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: 0.54
• LOG S: -1.17
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6