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

• ChemBase编号: 718295
• 分子式: C19H33N7O
• 平均质量: 375.51162
• 单一同位素质量: 375.27465871
• SMILES: n1(c(nnc1C1CCN(Cc2c(nn(c2)CCO)C)CC1)CN(C)C)CC
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC(CC1)c1nnc(n1CC)CN(C)C)C
• InChI: InChI=1S/C19H33N7O/c1-5-26-18(14-23(3)4)20-21-19(26)16-6-8-24(9-7-16)12-17-13-25(10-11-27)22-15(17)2/h13,16,27H,5-12,14H2,1-4H3
• InChIKey: CRMXPMMECOPHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-{5-[(dimethylamino)methyl]-4-ethyl-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-[(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-3-methylpyrazol-1-yl}ethanol
• 别名: 2-{4-[(4-{5-[(dimethylamino)methyl]-4-ethyl-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): -4.004449
• LogD (pH = 7.4): -1.2106156
• Log P: -0.30733675
• 摩尔折射率: 121.3108 cm^3
• 极化性: 41.072113 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: -0.03
• LOG S: -2.21
• 极化表面积: 75.24 Å^2
• 可自由旋转的化学键: 8