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

• ChemBase编号: 663089
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)C(C)(C)C)CCC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCCC(C1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C20H26N6O/c1-20(2,3)18-14-25(23-22-18)13-15-7-6-9-24(12-15)19(27)16-11-21-26-10-5-4-8-17(16)26/h4-5,8,10-11,14-15H,6-7,9,12-13H2,1-3H3
• InChIKey: MREBUWKPZKHEBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.091092
• LogD (pH = 7.4): 3.091106
• Log P: 3.0911062
• 摩尔折射率: 126.6442 cm^3
• 极化性: 39.924946 Å^3
• 极化表面积: 68.32 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.6
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 8