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

• ChemBase编号: 566722
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2nc(C(=O)O)ccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1cccc(n1)C(=O)O)CN1CCCC1
• InChI: InChI=1S/C19H26N6O2/c1-23-17(13-24-9-2-3-10-24)21-22-18(23)14-6-5-11-25(12-14)16-8-4-7-15(20-16)19(26)27/h4,7-8,14H,2-3,5-6,9-13H2,1H3,(H,26,27)
• InChIKey: TUMPWXGJZRQZGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-methyl-5-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carboxylic acid
• 别名: 6-{3-[4-methyl-5-(pyrrolidin-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: 1.9246727
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.879163
• LogD (pH = 7.4): -1.0463092
• Log P: -0.97473276
• 摩尔折射率: 105.0887 cm^3
• 极化性: 38.627617 Å^3
• 极化表面积: 87.38 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: 0.75
• LOG S: -2.54
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5