3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(3-hydroxypropyl)-1-(thiophen-2-ylmethyl)urea

• ChemBase编号: 736820
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)N(Cc1sccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)Nc1cc(nn1C)C(C)(C)C)Cc1cccs1
• InChI: InChI=1S/C17H26N4O2S/c1-17(2,3)14-11-15(20(4)19-14)18-16(23)21(8-6-9-22)12-13-7-5-10-24-13/h5,7,10-11,22H,6,8-9,12H2,1-4H3,(H,18,23)
• InChIKey: GIBJPYPKIFJMPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(3-hydroxypropyl)-1-(thiophen-2-ylmethyl)urea
• IUPAC传统名: 3-(5-tert-butyl-2-methylpyrazol-3-yl)-1-(3-hydroxypropyl)-1-(thiophen-2-ylmethyl)urea
• 别名: N'-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-N-(3-hydroxypropyl)-N-(2-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.21576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7797534
• LogD (pH = 7.4): 2.7800286
• Log P: 2.7800326
• 摩尔折射率: 108.5019 cm^3
• 极化性: 36.618587 Å^3
• 极化表面积: 70.39 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: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.73
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7