N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 481863
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: n1(ncc(c1)CN(C(=O)CSc1sc(nn1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1C)C)CSc1nnc(s1)C
• InChI: InChI=1S/C17H19N5OS2/c1-12-6-4-5-7-15(12)22-10-14(8-18-22)9-21(3)16(23)11-24-17-20-19-13(2)25-17/h4-8,10H,9,11H2,1-3H3
• InChIKey: IOODQVJEVNOBTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.744448
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3145623
• LogD (pH = 7.4): 2.3145952
• Log P: 2.3145957
• 摩尔折射率: 103.9254 cm^3
• 极化性: 39.098454 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.48
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6