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

• ChemBase编号: 449384
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: C(=O)(N(Cc1cn(nc1)C)C1CCCCC1)Nc1cc2nc(sc2cc1)C
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cnn(c1)C)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C20H25N5OS/c1-14-22-18-10-16(8-9-19(18)27-14)23-20(26)25(17-6-4-3-5-7-17)13-15-11-21-24(2)12-15/h8-12,17H,3-7,13H2,1-2H3,(H,23,26)
• InChIKey: BPHSUXMKXCLKKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.849838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5385194
• LogD (pH = 7.4): 3.5396414
• Log P: 3.539657
• 摩尔折射率: 119.4327 cm^3
• 极化性: 41.872032 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.5
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4