2-{[(5-{1-[(1-ethyl-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: 339406
• 分子式: C18H31N7O
• 平均质量: 361.48504
• 单一同位素质量: 361.25900865
• SMILES: n1(c(nnc1C1CCN(Cc2cn(nc2)CC)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1cnn(c1)CC)C
• InChI: InChI=1S/C18H31N7O/c1-4-25-13-15(11-19-25)12-24-7-5-16(6-8-24)18-21-20-17(23(18)3)14-22(2)9-10-26/h11,13,16,26H,4-10,12,14H2,1-3H3
• InChIKey: HQIRXCBNTXTLTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-{1-[(1-ethyl-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-ethylpyrazol-4-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)amino}ethanol
• 别名: 2-[[(5-{1-[(1-ethyl-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): -3.7928026
• LogD (pH = 7.4): -1.1577367
• Log P: -0.4387069
• 摩尔折射率: 116.7193 cm^3
• 极化性: 39.31289 Å^3
• 极化表面积: 75.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.18
• 极化表面积: 75.24 Å^2
• 可自由旋转的化学键: 8