N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-1,2,3-thiadiazole-4-carboxamide

• ChemBase编号: 865969
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)c1nnsc1
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1NC(=O)c1csnn1)C
• InChI: InChI=1S/C15H15N5OS/c1-10-4-3-5-12(6-10)8-20-14(7-11(2)18-20)16-15(21)13-9-22-19-17-13/h3-7,9H,8H2,1-2H3,(H,16,21)
• InChIKey: HZLXXFLPKWCSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-1,2,3-thiadiazole-4-carboxamide
• 别名: N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.486415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9256055
• LogD (pH = 7.4): 2.9257896
• Log P: 2.9261343
• 摩尔折射率: 97.9195 cm^3
• 极化性: 31.610826 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.26
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4