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

• ChemBase编号: 610741
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: c1(C(=O)Nc2sc(nn2)Cc2c(C)cccc2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)Nc1nnc(s1)Cc1ccccc1C
• InChI: InChI=1S/C15H15N5OS/c1-9-5-3-4-6-11(9)8-13-19-20-15(22-13)16-14(21)12-7-10(2)17-18-12/h3-7H,8H2,1-2H3,(H,17,18)(H,16,20,21)
• InChIKey: FSSZMXJSZWLSQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.490024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3506675
• LogD (pH = 7.4): 2.3473854
• Log P: 2.350808
• 摩尔折射率: 88.7562 cm^3
• 极化性: 31.596153 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 2.79
• LOG S: -3.87
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4