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

• ChemBase编号: 672827
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(C(=O)O)ccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1cccc(n1)C(=O)O)Cn1cncc1
• InChI: InChI=1S/C18H21N7O2/c1-23-16(11-24-9-7-19-12-24)21-22-17(23)13-4-3-8-25(10-13)15-6-2-5-14(20-15)18(26)27/h2,5-7,9,12-13H,3-4,8,10-11H2,1H3,(H,26,27)
• InChIKey: KEBCGBHJUDWFMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.69092
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0030111
• LogD (pH = 7.4): -0.5560274
• Log P: -0.39573735
• 摩尔折射率: 101.4691 cm^3
• 极化性: 36.829445 Å^3
• 极化表面积: 101.96 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: -0.22
• LOG S: -3.0
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 5