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

• ChemBase编号: 755158
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)c1c(nns1)C
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1NC(=O)c1snnc1C)C
• InChI: InChI=1S/C16H17N5OS/c1-10-5-4-6-13(7-10)9-21-14(8-11(2)19-21)17-16(22)15-12(3)18-20-23-15/h4-8H,9H2,1-3H3,(H,17,22)
• InChIKey: KPXFRELUKCDTDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.84832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8035574
• LogD (pH = 7.4): 2.8039398
• Log P: 2.8040936
• 摩尔折射率: 102.6671 cm^3
• 极化性: 33.36701 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: 2.23
• LOG S: -3.5
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4