1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-1-methylurea

• ChemBase编号: 644563
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)OC)NC(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)Nc1cc(nn1c1ccc(cc1)OC)C)C
• InChI: InChI=1S/C19H23N5O3/c1-5-14-11-17(27-22-14)12-23(3)19(25)20-18-10-13(2)21-24(18)15-6-8-16(26-4)9-7-15/h6-11H,5,12H2,1-4H3,(H,20,25)
• InChIKey: JJHPCUNJTCLTGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-1-methylurea
• IUPAC传统名: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-1-methylurea
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N'-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.912272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.314265
• LogD (pH = 7.4): 2.3144927
• Log P: 2.3144968
• 摩尔折射率: 103.2113 cm^3
• 极化性: 38.73415 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.05
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6