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

• ChemBase编号: 722241
• 分子式: C15H22N6OS2
• 平均质量: 366.50478
• 单一同位素质量: 366.12965135
• SMILES: c1(n(nc(c1)C)C(C1CC1)C)NC(=O)NCCSc1sc(nn1)C
• Canonical SMILES: O=C(Nc1cc(nn1C(C1CC1)C)C)NCCSc1nnc(s1)C
• InChI: InChI=1S/C15H22N6OS2/c1-9-8-13(21(20-9)10(2)12-4-5-12)17-14(22)16-6-7-23-15-19-18-11(3)24-15/h8,10,12H,4-7H2,1-3H3,(H2,16,17,22)
• InChIKey: CUOGAMGQGNRFMU-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-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}urea
• 别名: N-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-N'-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.301592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6988665
• LogD (pH = 7.4): 1.6993667
• Log P: 1.6993736
• 摩尔折射率: 109.8997 cm^3
• 极化性: 36.58026 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.37
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7