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

• ChemBase编号: 569005
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(n(c(nn1)C1CCN(c2nc(C(=O)O)ccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1cccc(n1)C(=O)O)Cn1cncn1
• InChI: InChI=1S/C17H20N8O2/c1-23-15(9-25-11-18-10-19-25)21-22-16(23)12-5-7-24(8-6-12)14-4-2-3-13(20-14)17(26)27/h2-4,10-12H,5-9H2,1H3,(H,26,27)
• InChIKey: LOBLUSXHYHMLEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5629988
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.4687129
• LogD (pH = 7.4): -2.0129333
• Log P: -1.4601794
• 摩尔折射率: 111.8491 cm^3
• 极化性: 35.983044 Å^3
• 极化表面积: 114.85 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: 7
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.43
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 5