N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 755508
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCc1c([nH]nc1C)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H23N5O3/c1-10-14(11(2)19-18-10)7-17-16(23)15-6-13(24-20-15)9-21-5-3-4-12(22)8-21/h6,12,22H,3-5,7-9H2,1-2H3,(H,17,23)(H,18,19)
• InChIKey: YXBDJXJPSQBOGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.873909
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6720761
• LogD (pH = 7.4): -0.3381069
• Log P: -0.20559308
• 摩尔折射率: 91.068 cm^3
• 极化性: 33.458817 Å^3
• 极化表面积: 107.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.03
• LOG S: -2.05
• 极化表面积: 107.28 Å^2
• 可自由旋转的化学键: 5