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

• ChemBase编号: 605512
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(CN(C(=O)Nc2n(ncc2)Cc2c(OC)cccc2)C)c(onc1C)C
• Canonical SMILES: COc1ccccc1Cn1nccc1NC(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C19H23N5O3/c1-13-16(14(2)27-22-13)12-23(3)19(25)21-18-9-10-20-24(18)11-15-7-5-6-8-17(15)26-4/h5-10H,11-12H2,1-4H3,(H,21,25)
• InChIKey: PTLKSWGDNWDFIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-1-methylurea
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-{2-[(2-methoxyphenyl)methyl]pyrazol-3-yl}-1-methylurea
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N'-[1-(2-methoxybenzyl)-1H-pyrazol-5-yl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.2017145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.828563
• LogD (pH = 7.4): 1.8286637
• Log P: 1.8286657
• 摩尔折射率: 114.4194 cm^3
• 极化性: 38.004486 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: 1.66
• LOG S: -3.31
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6