1-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

• ChemBase编号: 549358
• 分子式: C19H20FN5OS
• 平均质量: 385.4584032
• 单一同位素质量: 385.13725951
• SMILES: c12nc(sc1CCCC2NC(=O)Nc1cn(nc1)Cc1c(F)cccc1)C
• Canonical SMILES: O=C(NC1CCCc2c1nc(s2)C)Nc1cnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C19H20FN5OS/c1-12-22-18-16(7-4-8-17(18)27-12)24-19(26)23-14-9-21-25(11-14)10-13-5-2-3-6-15(13)20/h2-3,5-6,9,11,16H,4,7-8,10H2,1H3,(H2,23,24,26)
• InChIKey: IACNNOSYWUPKJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
• IUPAC传统名: 1-{1-[(2-fluorophenyl)methyl]pyrazol-4-yl}-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
• 别名: N-[1-(2-fluorobenzyl)-1H-pyrazol-4-yl]-N'-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.373815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2546432
• LogD (pH = 7.4): 3.257268
• Log P: 3.257346
• 摩尔折射率: 114.1613 cm^3
• 极化性: 38.08073 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 2.84
• LOG S: -4.44
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4