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

• ChemBase编号: 710124
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C19H21N5O/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/h2-8,13H,9-12,14H2,1H3
• InChIKey: HTCRBWDCEBJPFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
• 别名: 3-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}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): 1.2741947
• LogD (pH = 7.4): 1.7391856
• Log P: 1.7499889
• 摩尔折射率: 107.8745 cm^3
• 极化性: 37.253635 Å^3
• 极化表面积: 53.74 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: 0.31
• LOG S: -1.92
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3