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

• ChemBase编号: 717611
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)Nc1cc2nc(sc2cc1)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H23N5OS/c1-5-15-11(2)22-23(12(15)3)9-8-19-18(24)21-14-6-7-17-16(10-14)20-13(4)25-17/h6-7,10H,5,8-9H2,1-4H3,(H2,19,21,24)
• InChIKey: ZFLPNDDGOXDLJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.040132
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8792815
• LogD (pH = 7.4): 2.8828335
• Log P: 2.88288
• 摩尔折射率: 112.3816 cm^3
• 极化性: 38.76473 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.77
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5