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

• ChemBase编号: 556228
• 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)c2[nH]nc(c2)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C17H27N7O2/c1-12-10-14(19-18-12)17(26)24-6-4-13(5-7-24)16-21-20-15(23(16)3)11-22(2)8-9-25/h10,13,25H,4-9,11H2,1-3H3,(H,18,19)
• InChIKey: PUQPCJMOTQHONS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-methyl-5-[1-(3-methyl-1H-pyrazole-5-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-(5-methyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• 别名: 2-{methyl[(4-methyl-5-{1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 9.847871
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3859246
• LogD (pH = 7.4): -1.5469108
• Log P: -1.511224
• 摩尔折射率: 101.5528 cm^3
• 极化性: 37.07486 Å^3
• 极化表面积: 103.17 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: 2
• Log P: -1.39
• LOG S: -1.96
• 极化表面积: 103.17 Å^2
• 可自由旋转的化学键: 6