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

• ChemBase编号: 521283
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: n1c(NC(=O)N(Cc2c(nn(c2)C)C)C)snc1c1ccccc1
• Canonical SMILES: O=C(N(Cc1cn(nc1C)C)C)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N6OS/c1-11-13(10-22(3)19-11)9-21(2)16(23)18-15-17-14(20-24-15)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,17,18,20,23)
• InChIKey: RLOGIXFUMYARMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.217673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0230405
• LogD (pH = 7.4): 3.0231085
• Log P: 3.0237548
• 摩尔折射率: 117.4047 cm^3
• 极化性: 35.331356 Å^3
• 极化表面积: 75.94 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: 2.06
• LOG S: -3.46
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4