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

• ChemBase编号: 741232
• 分子式: C15H22N6OS2
• 平均质量: 366.50478
• 单一同位素质量: 366.12965135
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H22N6OS2/c1-11-19-20-15(24-11)23-10-4-8-16-14(22)18-13-7-9-17-21(13)12-5-2-3-6-12/h7,9,12H,2-6,8,10H2,1H3,(H2,16,18,22)
• InChIKey: CQJURRJQJVZCNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}urea
• IUPAC传统名: 3-(2-cyclopentylpyrazol-3-yl)-1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}urea
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-N'-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}urea

理论计算性质

JChem

• Acid pKa: 13.314953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9413553
• LogD (pH = 7.4): 1.9414189
• Log P: 1.9414202
• 摩尔折射率: 110.072 cm^3
• 极化性: 36.656757 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