[4-methyl-5-(1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 622612
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(c(nnc1CO)C1CCN(C(=O)c2cn3c(nc(c3)C)cc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)C(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C18H22N6O2/c1-12-9-24-10-14(3-4-15(24)19-12)18(26)23-7-5-13(6-8-23)17-21-20-16(11-25)22(17)2/h3-4,9-10,13,25H,5-8,11H2,1-2H3
• InChIKey: BMGDPYRKXJTFJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-methyl-5-(1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [4-methyl-5-(1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}piperidin-4-yl)-1,2,4-triazol-3-yl]methanol
• 别名: (4-methyl-5-{1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.770715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6185373
• LogD (pH = 7.4): -0.9884033
• Log P: -0.96775
• 摩尔折射率: 99.8472 cm^3
• 极化性: 36.159565 Å^3
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.41
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 3