3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]urea

• ChemBase编号: 626102
• 分子式: C16H16N6O2S
• 平均质量: 356.40224
• 单一同位素质量: 356.10554478
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)Nc1sc(nn1)C
• Canonical SMILES: O=C(Nc1nnc(s1)C)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C16H16N6O2S/c1-11-19-20-16(25-11)18-15(24)17-9-10-22-14(23)8-7-13(21-22)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H2,17,18,20,24)
• InChIKey: XWABFDHJWBQNOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]urea
• IUPAC传统名: 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]urea
• 别名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-N'-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.350304
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.095474
• LogD (pH = 7.4): 1.0950187
• Log P: 1.0954813
• 摩尔折射率: 97.3707 cm^3
• 极化性: 34.869022 Å^3
• 极化表面积: 99.58 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: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.63
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 5