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

• ChemBase编号: 717652
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1(c(c(cn1)C(NC(=O)c1c(nns1)CC)C)C)c1c(C)cccc1
• Canonical SMILES: CCc1nnsc1C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C18H21N5OS/c1-5-15-17(25-22-21-15)18(24)20-12(3)14-10-19-23(13(14)4)16-9-7-6-8-11(16)2/h6-10,12H,5H2,1-4H3,(H,20,24)
• InChIKey: HYBMZVRRJVNPSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.489378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5403967
• LogD (pH = 7.4): 3.5401804
• Log P: 3.5404947
• 摩尔折射率: 100.9176 cm^3
• 极化性: 37.592148 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.93
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5