3-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-1-methyl-1-[2-(phenylsulfanyl)ethyl]urea

• ChemBase编号: 861095
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(n(nc(c1)C)C(C1CC1)C)NC(=O)N(CCSc1ccccc1)C
• Canonical SMILES: O=C(N(CCSc1ccccc1)C)Nc1cc(nn1C(C1CC1)C)C
• InChI: InChI=1S/C19H26N4OS/c1-14-13-18(23(21-14)15(2)16-9-10-16)20-19(24)22(3)11-12-25-17-7-5-4-6-8-17/h4-8,13,15-16H,9-12H2,1-3H3,(H,20,24)
• InChIKey: PFLRUKOXYJIVGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-1-methyl-1-[2-(phenylsulfanyl)ethyl]urea
• IUPAC传统名: 3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-methyl-1-[2-(phenylsulfanyl)ethyl]urea
• 别名: N'-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-N-methyl-N-[2-(phenylthio)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.217923
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.340187
• LogD (pH = 7.4): 3.340682
• Log P: 3.340689
• 摩尔折射率: 115.5512 cm^3
• 极化性: 39.634026 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: 3.8
• LOG S: -5.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7