N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 762769
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n12c(c(cn1)CNC(=O)C1CN(c3ncccc3)CCC1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCc1cnn2c1cccc2
• InChI: InChI=1S/C19H21N5O/c25-19(21-12-16-13-22-24-11-4-2-7-17(16)24)15-6-5-10-23(14-15)18-8-1-3-9-20-18/h1-4,7-9,11,13,15H,5-6,10,12,14H2,(H,21,25)
• InChIKey: QZNSISYWMMSKLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-1-pyridin-2-ylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.141068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4784578
• LogD (pH = 7.4): 2.3145523
• Log P: 2.3582366
• 摩尔折射率: 108.1225 cm^3
• 极化性: 37.15097 Å^3
• 极化表面积: 62.53 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: 1
• Log P: 1.35
• LOG S: -2.8
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4