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

• ChemBase编号: 517709
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(n(ncc1)Cc1sccc1)NC(=O)NCCCc1c(onc1C)C
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccs1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C17H21N5O2S/c1-12-15(13(2)24-21-12)6-3-8-18-17(23)20-16-7-9-19-22(16)11-14-5-4-10-25-14/h4-5,7,9-10H,3,6,8,11H2,1-2H3,(H2,18,20,23)
• InChIKey: HPMWLIDQHGOZLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.300787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4086583
• LogD (pH = 7.4): 2.40877
• Log P: 2.4087722
• 摩尔折射率: 109.3054 cm^3
• 极化性: 36.009853 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.9
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7