1-methyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea

• ChemBase编号: 350159
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: n1c(sc2c1ccc(NC(=O)N(CCCc1cn(nc1)C)C)c2)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Nc1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C17H21N5OS/c1-12-19-15-7-6-14(9-16(15)24-12)20-17(23)21(2)8-4-5-13-10-18-22(3)11-13/h6-7,9-11H,4-5,8H2,1-3H3,(H,20,23)
• InChIKey: FVPNQXHXZMXJPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea
• IUPAC传统名: 1-methyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-[3-(1-methylpyrazol-4-yl)propyl]urea
• 别名: N-methyl-N'-(2-methyl-1,3-benzothiazol-6-yl)-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.023031
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4722776
• LogD (pH = 7.4): 2.4735987
• Log P: 2.4736166
• 摩尔折射率: 107.7745 cm^3
• 极化性: 37.078762 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.74
• LOG S: -3.19
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5