N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 337525
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nn(c(c1)C)C)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C17H23N5O2/c1-12-9-15(20-21(12)2)17(24)19-10-13-5-3-7-18-16(13)22-8-4-6-14(23)11-22/h3,5,7,9,14,23H,4,6,8,10-11H2,1-2H3,(H,19,24)
• InChIKey: VAMBFWYCIQIJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-1,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-1,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.103881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36580983
• LogD (pH = 7.4): 1.0225806
• Log P: 1.0455985
• 摩尔折射率: 104.4155 cm^3
• 极化性: 34.303062 Å^3
• 极化表面积: 83.28 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: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -4.51
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4