3-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyridin-2-ol

• ChemBase编号: 749579
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(nccc2)O)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cccnc1O)CN(C)C
• InChI: InChI=1S/C18H26N6O2/c1-4-24-15(12-22(2)3)20-21-16(24)13-7-10-23(11-8-13)18(26)14-6-5-9-19-17(14)25/h5-6,9,13H,4,7-8,10-12H2,1-3H3,(H,19,25)
• InChIKey: BHHRXVALZSUMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyridin-2-ol
• IUPAC传统名: 3-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyridin-2-ol
• 别名: 3-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]pyridin-2-ol

理论计算性质

JChem

• Acid pKa: 10.0181465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13126256
• LogD (pH = 7.4): 0.8515186
• Log P: 0.9033505
• 摩尔折射率: 101.9902 cm^3
• 极化性: 37.56049 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.33
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5