6-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-2-carboxylic acid

• ChemBase编号: 364644
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(nnc1C1CCN(c2nc(C(=O)O)ccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1cccc(n1)C(=O)O)CN(C)C
• InChI: InChI=1S/C18H26N6O2/c1-4-24-16(12-22(2)3)20-21-17(24)13-8-10-23(11-9-13)15-7-5-6-14(19-15)18(25)26/h5-7,13H,4,8-12H2,1-3H3,(H,25,26)
• InChIKey: VRPRBWPKAXJLJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-2-carboxylic acid
• IUPAC传统名: 6-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-2-carboxylic acid
• 别名: 6-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.9174974
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6876271
• LogD (pH = 7.4): -1.2064453
• Log P: -1.0437595
• 摩尔折射率: 102.4503 cm^3
• 极化性: 37.51213 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.28
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6