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

• ChemBase编号: 663803
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(c(n(nc1C)C)C)NC(=O)NCCCSCc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C18H26N4OS/c1-13-7-5-8-16(11-13)12-24-10-6-9-19-18(23)20-17-14(2)21-22(4)15(17)3/h5,7-8,11H,6,9-10,12H2,1-4H3,(H2,19,20,23)
• InChIKey: ORFZZWQAXJWLBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.413316
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0014958
• LogD (pH = 7.4): 3.0021818
• Log P: 3.0022311
• 摩尔折射率: 114.6793 cm^3
• 极化性: 38.38122 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 3.67
• LOG S: -4.86
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7