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

• ChemBase编号: 457350
• 分子式: C18H31N7O
• 平均质量: 361.48504
• 单一同位素质量: 361.25900865
• SMILES: n1(c(nnc1C1CCN(Cc2c(n(nc2)C)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1cnn(c1C)C)C
• InChI: InChI=1S/C18H31N7O/c1-14-16(11-19-24(14)4)12-25-7-5-15(6-8-25)18-21-20-17(23(18)3)13-22(2)9-10-26/h11,15,26H,5-10,12-13H2,1-4H3
• InChIKey: OGOPVBBCYFNWES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}ethan-1-ol
• IUPAC传统名: 2-{[(5-{1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)amino}ethanol
• 别名: 2-[[(5-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](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): -4.2016783
• LogD (pH = 7.4): -1.5547336
• Log P: -0.5959535
• 摩尔折射率: 117.1204 cm^3
• 极化性: 39.235386 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: -0.02
• LOG S: -2.12
• 极化表面积: 75.24 Å^2
• 可自由旋转的化学键: 7