1-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-3-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)urea

• ChemBase编号: 336358
• 分子式: C15H21N7OS
• 平均质量: 347.43854
• 单一同位素质量: 347.15282933
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)NC(c1nc2n(c1)ncs2)C
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)NC(c1nc2n(c1)ncs2)C)C
• InChI: InChI=1S/C15H21N7OS/c1-5-6-21-11(4)13(10(3)20-21)19-14(23)17-9(2)12-7-22-15(18-12)24-8-16-22/h7-9H,5-6H2,1-4H3,(H2,17,19,23)
• InChIKey: IKFYCOOMWAWBES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-3-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)urea
• IUPAC传统名: 1-(3,5-dimethyl-1-propylpyrazol-4-yl)-3-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)urea
• 别名: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-N'-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 11.373928
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9222108
• LogD (pH = 7.4): 1.9233109
• Log P: 1.9233693
• 摩尔折射率: 126.547 cm^3
• 极化性: 34.411877 Å^3
• 极化表面积: 89.14 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: 2
• Log P: 1.76
• LOG S: -3.24
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 5