1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 860465
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCCCc1c(onc1C)C
• Canonical SMILES: COc1nn(c(c1NC(=O)NCCCc1c(C)noc1C)C)C
• InChI: InChI=1S/C15H23N5O3/c1-9-12(11(3)23-19-9)7-6-8-16-15(21)17-13-10(2)20(4)18-14(13)22-5/h6-8H2,1-5H3,(H2,16,17,21)
• InChIKey: OTKBZYIBYYAOHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-N'-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.413625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3184073
• LogD (pH = 7.4): 1.3180737
• Log P: 1.3184743
• 摩尔折射率: 100.476 cm^3
• 极化性: 32.066883 Å^3
• 极化表面积: 94.21 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: 2
• Log P: 1.56
• LOG S: -2.88
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 6