3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)azetidine-1-carboxamide

• ChemBase编号: 581208
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(C2CN(C(=O)Nc3cc4oc(=O)cc(c4cc3)C)C2)nc(cc1C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)NC(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H20N4O3/c1-11-6-18(24)26-17-8-14(4-5-16(11)17)20-19(25)22-9-15(10-22)23-13(3)7-12(2)21-23/h4-8,15H,9-10H2,1-3H3,(H,20,25)
• InChIKey: YRQSOXGMGSPCRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)azetidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-(4-methyl-2-oxochromen-7-yl)azetidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.031803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8803306
• LogD (pH = 7.4): 1.8829907
• Log P: 1.8830258
• 摩尔折射率: 109.5985 cm^3
• 极化性: 36.458023 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.51
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 2