N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 851372
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1c(nns1)C(C)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1snnc1C(C)C)c1ccccc1
• InChI: InChI=1S/C18H21N5OS/c1-5-14-12(4)17(23(21-14)13-9-7-6-8-10-13)19-18(24)16-15(11(2)3)20-22-25-16/h6-11H,5H2,1-4H3,(H,19,24)
• InChIKey: LAGWMPMBQPEFFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-4-isopropyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-4-isopropyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.876551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6814594
• LogD (pH = 7.4): 4.681497
• Log P: 4.681637
• 摩尔折射率: 101.3411 cm^3
• 极化性: 37.779217 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: 2.86
• LOG S: -4.24
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5