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

• ChemBase编号: 425582
• 分子式: C18H31N7O
• 平均质量: 361.48504
• 单一同位素质量: 361.25900865
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2c(nn(c2)CCO)C)CCC1)C
• Canonical SMILES: OCCn1nc(c(c1)CN1CCCC(C1)c1nnc(n1C)CN(C)C)C
• InChI: InChI=1S/C18H31N7O/c1-14-16(12-25(21-14)8-9-26)11-24-7-5-6-15(10-24)18-20-19-17(23(18)4)13-22(2)3/h12,15,26H,5-11,13H2,1-4H3
• InChIKey: ZOOKUNINTQKRNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.388159
• LogD (pH = 7.4): -1.6143298
• Log P: -0.50823724
• 摩尔折射率: 116.4082 cm^3
• 极化性: 39.233383 Å^3
• 极化表面积: 75.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -1.75
• 极化表面积: 75.24 Å^2
• 可自由旋转的化学键: 7