3-cyclohexyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 444944
• 分子式: C16H23N5OS2
• 平均质量: 365.51672
• 单一同位素质量: 365.13440238
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H23N5OS2/c1-11-19-21-16(24-11)23-9-5-8-17-15(22)13-10-18-20-14(13)12-6-3-2-4-7-12/h10,12H,2-9H2,1H3,(H,17,22)(H,18,20)
• InChIKey: GLFWBZGLWYPOAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.341169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.564979
• LogD (pH = 7.4): 2.5646045
• Log P: 2.5650992
• 摩尔折射率: 100.5219 cm^3
• 极化性: 37.14052 Å^3
• 极化表面积: 83.56 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: 3.6
• LOG S: -4.94
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7