1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3-methyl-3-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]urea

• ChemBase编号: 384729
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(Sc2c(NC(=O)N(CCc3cn(nc3)C)C)cccc2)c([nH]nc1C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H24N6OS/c1-13-18(14(2)23-22-13)27-17-8-6-5-7-16(17)21-19(26)24(3)10-9-15-11-20-25(4)12-15/h5-8,11-12H,9-10H2,1-4H3,(H,21,26)(H,22,23)
• InChIKey: WUHCASIXQFSGRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.325685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5882545
• LogD (pH = 7.4): 2.5896
• Log P: 2.589622
• 摩尔折射率: 123.7748 cm^3
• 极化性: 41.164097 Å^3
• 极化表面积: 78.84 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: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.18
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6