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

• ChemBase编号: 370508
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1([nH]nc(c1)C)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C16H21N5O2/c1-11-8-14(20-19-11)16(23)18-9-12-4-2-6-17-15(12)21-7-3-5-13(22)10-21/h2,4,6,8,13,22H,3,5,7,9-10H2,1H3,(H,18,23)(H,19,20)
• InChIKey: IKUDINFZWYACTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.872065
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.29209068
• LogD (pH = 7.4): 0.3634355
• Log P: 0.38788205
• 摩尔折射率: 88.8908 cm^3
• 极化性: 32.543297 Å^3
• 极化表面积: 94.14 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: 4
• 质子供体: 3
• Log P: -0.92
• LOG S: -2.02
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 4