N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 649832
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C17H23N5O2/c23-12-14-3-1-2-9-22(14)10-8-19-17(24)16-11-15(20-21-16)13-4-6-18-7-5-13/h4-7,11,14,23H,1-3,8-10,12H2,(H,19,24)(H,20,21)
• InChIKey: OJVLAEKGHBDOQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.356175
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.104525
• LogD (pH = 7.4): -0.34227523
• Log P: 0.12917463
• 摩尔折射率: 92.3289 cm^3
• 极化性: 36.177135 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.49
• LOG S: -2.49
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 6