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

• ChemBase编号: 771872
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(n(c(nn1)C1CN(c2nc(C(=O)O)ccc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1cccc(n1)C(=O)O)Cn1cccn1
• InChI: InChI=1S/C18H21N7O2/c1-23-16(12-25-10-4-8-19-25)21-22-17(23)13-5-3-9-24(11-13)15-7-2-6-14(20-15)18(26)27/h2,4,6-8,10,13H,3,5,9,11-12H2,1H3,(H,26,27)
• InChIKey: ROUFYHKKGXZPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carboxylic acid
• 别名: 6-{3-[4-methyl-5-(1H-pyrazol-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: 1.4787545
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.62427634
• LogD (pH = 7.4): -1.1733135
• Log P: -0.615187
• 摩尔折射率: 112.521 cm^3
• 极化性: 36.823425 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: 0.16
• LOG S: -3.33
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 5