3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-cyclopropyl-1-{[4-(methylsulfanyl)phenyl]methyl}urea

• ChemBase编号: 533049
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(NC(=O)N(C2CC2)Cc2ccc(SC)cc2)cc(nn1C)C(C)(C)C
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)Nc1cc(nn1C)C(C)(C)C)C1CC1
• InChI: InChI=1S/C20H28N4OS/c1-20(2,3)17-12-18(23(4)22-17)21-19(25)24(15-8-9-15)13-14-6-10-16(26-5)11-7-14/h6-7,10-12,15H,8-9,13H2,1-5H3,(H,21,25)
• InChIKey: NOJDEQWPIZBTDL-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-cyclopropyl-1-{[4-(methylsulfanyl)phenyl]methyl}urea
• IUPAC传统名: 3-(5-tert-butyl-2-methylpyrazol-3-yl)-1-cyclopropyl-1-{[4-(methylsulfanyl)phenyl]methyl}urea
• 别名: N'-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-N-cyclopropyl-N-[4-(methylthio)benzyl]urea

理论计算性质

JChem

• Acid pKa: 13.20541
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.590796
• LogD (pH = 7.4): 4.591071
• Log P: 4.5910754
• 摩尔折射率: 120.4244 cm^3
• 极化性: 41.469475 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6