3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea

• ChemBase编号: 854571
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(n(nc(c1)C(C)(C)C)c1ccccc1)NC(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1cc(nn1c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C19H24N6OS/c1-5-16-22-23-17(27-16)12-20-18(26)21-15-11-14(19(2,3)4)24-25(15)13-9-7-6-8-10-13/h6-11H,5,12H2,1-4H3,(H2,20,21,26)
• InChIKey: GRCVYQOHSHWAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea
• IUPAC传统名: 3-(5-tert-butyl-2-phenylpyrazol-3-yl)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea
• 别名: N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-N'-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.973127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6032755
• LogD (pH = 7.4): 3.6033866
• Log P: 3.603389
• 摩尔折射率: 108.7417 cm^3
• 极化性: 40.824265 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 3.85
• LOG S: -5.29
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6