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

• ChemBase编号: 673274
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(c2cc(no2)C(=O)NCC2CN(CCC2)C)c(n(nc1)C)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C16H23N5O2/c1-11-13(9-18-21(11)3)15-7-14(19-23-15)16(22)17-8-12-5-4-6-20(2)10-12/h7,9,12H,4-6,8,10H2,1-3H3,(H,17,22)
• InChIKey: QYLSUVPRDQKWSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5568092
• LogD (pH = 7.4): -0.87649786
• Log P: 0.5215694
• 摩尔折射率: 100.3402 cm^3
• 极化性: 34.145466 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.699095

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.88
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4