1-methyl-3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]-1-(thian-4-yl)urea

• ChemBase编号: 375079
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(n(ncc1)C(c1ccccc1)C)NC(=O)N(C1CCSCC1)C
• Canonical SMILES: O=C(N(C1CCSCC1)C)Nc1ccnn1C(c1ccccc1)C
• InChI: InChI=1S/C18H24N4OS/c1-14(15-6-4-3-5-7-15)22-17(8-11-19-22)20-18(23)21(2)16-9-12-24-13-10-16/h3-8,11,14,16H,9-10,12-13H2,1-2H3,(H,20,23)
• InChIKey: MTUQSZWNWHCCNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]-1-(thian-4-yl)urea
• IUPAC传统名: 1-methyl-3-[2-(1-phenylethyl)pyrazol-3-yl]-1-(thian-4-yl)urea
• 别名: N-methyl-N'-[1-(1-phenylethyl)-1H-pyrazol-5-yl]-N-(tetrahydro-2H-thiopyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.184982
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8355656
• LogD (pH = 7.4): 2.8356209
• Log P: 2.8356223
• 摩尔折射率: 111.0323 cm^3
• 极化性: 37.88738 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4