N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

• ChemBase编号: 760819
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(C(=O)Nc2c(cnn2CCCC)C)c(oc(=O)cc1C)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1c(C)cc(=O)oc1C)C
• InChI: InChI=1S/C16H21N3O3/c1-5-6-7-19-15(11(3)9-17-19)18-16(21)14-10(2)8-13(20)22-12(14)4/h8-9H,5-7H2,1-4H3,(H,18,21)
• InChIKey: VINQAKSHIAVKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.890023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.415221
• LogD (pH = 7.4): 2.4152827
• Log P: 2.4152837
• 摩尔折射率: 97.5446 cm^3
• 极化性: 31.69377 Å^3
• 极化表面积: 73.22 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.28
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 5