1-[(3-methylpyridin-2-yl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine

• ChemBase编号: 321356
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H25N5O/c1-15-5-4-7-20-17(15)14-22-9-11-23(12-10-22)19(25)16-13-21-24-8-3-2-6-18(16)24/h4-5,7,13H,2-3,6,8-12,14H2,1H3
• InChIKey: UTGVASRBILDGTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
• 别名: 3-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-4,5,6,7-tetrahydropyrazolo[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): 0.91938794
• LogD (pH = 7.4): 1.3321123
• Log P: 1.3410313
• 摩尔折射率: 109.4011 cm^3
• 极化性: 36.91853 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.29
• LOG S: -1.93
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3