3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-methyl-1-{3-[(4-methylphenyl)sulfanyl]propyl}urea

• ChemBase编号: 755877
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)Nc1cc(nn1C)C1CC1)C
• InChI: InChI=1S/C19H26N4OS/c1-14-5-9-16(10-6-14)25-12-4-11-22(2)19(24)20-18-13-17(15-7-8-15)21-23(18)3/h5-6,9-10,13,15H,4,7-8,11-12H2,1-3H3,(H,20,24)
• InChIKey: JSUYQYUHKRUZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-methyl-1-{3-[(4-methylphenyl)sulfanyl]propyl}urea
• IUPAC传统名: 3-(5-cyclopropyl-2-methylpyrazol-3-yl)-1-methyl-1-{3-[(4-methylphenyl)sulfanyl]propyl}urea
• 别名: N'-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-N-methyl-N-{3-[(4-methylphenyl)thio]propyl}urea

理论计算性质

JChem

• Acid pKa: 13.257741
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6523054
• LogD (pH = 7.4): 3.652617
• Log P: 3.6526215
• 摩尔折射率: 116.3422 cm^3
• 极化性: 39.555183 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.17
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7