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

• ChemBase编号: 348338
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(C(=O)Nc2sc(nn2)Cc2c(C)cccc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)Nc1nnc(s1)Cc1ccccc1C)C
• InChI: InChI=1S/C18H21N5OS/c1-4-9-23-11-15(13(3)22-23)17(24)19-18-21-20-16(25-18)10-14-8-6-5-7-12(14)2/h5-8,11H,4,9-10H2,1-3H3,(H,19,21,24)
• InChIKey: YRDYYQOUVURBIT-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}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-propylpyrazole-4-carboxamide
• 别名: 3-methyl-N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.536209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4336479
• LogD (pH = 7.4): 3.4308045
• Log P: 3.4338133
• 摩尔折射率: 113.3673 cm^3
• 极化性: 37.020172 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 3.13
• LOG S: -4.47
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6