2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine

• ChemBase编号: 642537
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(C(=O)N2C(CCc3n(ccn3)C)CCCC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C19H23N5O/c1-22-13-10-20-18(22)9-8-15-6-2-4-11-23(15)19(25)16-14-21-24-12-5-3-7-17(16)24/h3,5,7,10,12-15H,2,4,6,8-9,11H2,1H3
• InChIKey: YABFBEMFJAWJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 2-[2-(1-methylimidazol-2-yl)ethyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• 别名: 3-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}carbonyl)pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4063655
• LogD (pH = 7.4): 2.101296
• Log P: 2.1398282
• 摩尔折射率: 107.9074 cm^3
• 极化性: 37.119045 Å^3
• 极化表面积: 55.43 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: 3
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.34
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4