3-{1-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea

• ChemBase编号: 491494
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c1(n(nc(c1)C)Cc1cc(c(cc1)OC)OC)NC(=O)NCc1noc(c1)C
• Canonical SMILES: COc1cc(ccc1OC)Cn1nc(cc1NC(=O)NCc1noc(c1)C)C
• InChI: InChI=1S/C19H23N5O4/c1-12-7-18(21-19(25)20-10-15-8-13(2)28-23-15)24(22-12)11-14-5-6-16(26-3)17(9-14)27-4/h5-9H,10-11H2,1-4H3,(H2,20,21,25)
• InChIKey: JAPRBSSYWBGEFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
• IUPAC传统名: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-yl}-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
• 别名: N-[1-(3,4-dimethoxybenzyl)-3-methyl-1H-pyrazol-5-yl]-N'-[(5-methylisoxazol-3-yl)methyl]urea

理论计算性质

Provided by Chembridge

• Log P: 1.64
• LOG S: -3.41
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 115.4637 cm^3
• 极化性: 38.714306 Å^3
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.269277
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5282993
• LogD (pH = 7.4): 1.5287836
• Log P: 1.5287902