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

• ChemBase编号: 663575
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cn(nc2)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C17H27N7O2/c1-21(8-9-25)12-15-19-20-16(23(15)3)13-4-6-24(7-5-13)17(26)14-10-18-22(2)11-14/h10-11,13,25H,4-9,12H2,1-3H3
• InChIKey: SRDRUKYMMHTRDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-methyl-5-[1-(1-methyl-1H-pyrazole-4-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-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• 别名: 2-{methyl[(4-methyl-5-{1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3134513
• LogD (pH = 7.4): -1.473097
• Log P: -1.4389192
• 摩尔折射率: 112.2998 cm^3
• 极化性: 37.072796 Å^3
• 极化表面积: 92.31 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: -1.38
• LOG S: -1.97
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 6