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

• ChemBase编号: 684258
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)CO)CCC2)c2n(nc1)cccc2
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C17H20N6O2/c24-12-14-11-22(20-19-14)10-13-4-3-6-21(9-13)17(25)15-8-18-23-7-2-1-5-16(15)23/h1-2,5,7-8,11,13,24H,3-4,6,9-10,12H2
• InChIKey: XGEFXQPGTPJOGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9048605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47431004
• LogD (pH = 7.4): 0.47432142
• Log P: 0.47432172
• 摩尔折射率: 114.644 cm^3
• 极化性: 35.120716 Å^3
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.47
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 4