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

• ChemBase编号: 572122
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(c(nnc1C1CCN(c2nc(C(=O)O)ccc2)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1cccc(n1)C(=O)O)Cn1cncc1
• InChI: InChI=1S/C18H21N7O2/c1-23-16(11-24-10-7-19-12-24)21-22-17(23)13-5-8-25(9-6-13)15-4-2-3-14(20-15)18(26)27/h2-4,7,10,12-13H,5-6,8-9,11H2,1H3,(H,26,27)
• InChIKey: GKORBPJDZGWYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[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-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carboxylic acid
• 别名: 6-{4-[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: 1.6967995
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1642306
• LogD (pH = 7.4): -0.7132548
• Log P: -0.55439377
• 摩尔折射率: 101.6231 cm^3
• 极化性: 36.829754 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: -0.25
• LOG S: -2.98
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 5