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

• ChemBase编号: 857580
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)C(Cn1ncnc1)C
• Canonical SMILES: O=C(C(Cn1cncn1)C)Nc1nnc(s1)Cc1ccccc1C
• InChI: InChI=1S/C16H18N6OS/c1-11-5-3-4-6-13(11)7-14-20-21-16(24-14)19-15(23)12(2)8-22-10-17-9-18-22/h3-6,9-10,12H,7-8H2,1-2H3,(H,19,21,23)
• InChIKey: TWBBKBZXCOYHMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.386193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3367448
• LogD (pH = 7.4): 2.3365636
• Log P: 2.3369925
• 摩尔折射率: 106.7796 cm^3
• 极化性: 34.502094 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.52
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6