3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-1-(4-methyl-2-oxo-2H-chromen-7-yl)urea

• ChemBase编号: 411345
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1cc2oc(=O)cc(c2cc1)C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)NC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H22N4O3/c1-11-9-18(24)26-17-10-14(5-6-15(11)17)20-19(25)23(4)8-7-16-12(2)21-22-13(16)3/h5-6,9-10H,7-8H2,1-4H3,(H,20,25)(H,21,22)
• InChIKey: LVHYAIBVPHVXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-1-(4-methyl-2-oxo-2H-chromen-7-yl)urea
• IUPAC传统名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-1-(4-methyl-2-oxochromen-7-yl)urea
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-N'-(4-methyl-2-oxo-2H-chromen-7-yl)urea

理论计算性质

JChem

• Acid pKa: 13.070459
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0791283
• LogD (pH = 7.4): 2.0824773
• Log P: 2.082521
• 摩尔折射率: 101.9599 cm^3
• 极化性: 37.177826 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 2.74
• LOG S: -4.12
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 4