1-[2-(dimethylamino)ethyl]-3-(1-methyl-1H-pyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 435471
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: C(=O)(Nc1cn(nc1)C)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)Nc1cnn(c1)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C15H23N5OS/c1-12-5-6-14(22-12)11-20(8-7-18(2)3)15(21)17-13-9-16-19(4)10-13/h5-6,9-10H,7-8,11H2,1-4H3,(H,17,21)
• InChIKey: SQIKKPLVPIMYKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-(1-methyl-1H-pyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N-[2-(dimethylamino)ethyl]-N'-(1-methyl-1H-pyrazol-4-yl)-N-[(5-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.2900915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7982008
• LogD (pH = 7.4): 0.95745206
• Log P: 2.0544827
• 摩尔折射率: 102.8724 cm^3
• 极化性: 33.83085 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.92
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6