N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 649891
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(C(=O)NCC2CN(c3ncccc3)CCC2)c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)NCC1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C15H19N5O/c21-15(13-9-18-19-10-13)17-8-12-4-3-7-20(11-12)14-5-1-2-6-16-14/h1-2,5-6,9-10,12H,3-4,7-8,11H2,(H,17,21)(H,18,19)
• InChIKey: CGKQZBURIWDPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-4-carboxamide
• 别名: N-[(1-pyridin-2-ylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.018602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26579875
• LogD (pH = 7.4): 1.0951643
• Log P: 1.1486151
• 摩尔折射率: 82.5459 cm^3
• 极化性: 30.142979 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 0.84
• LOG S: -2.0
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4