3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(2-chloro-3,5-difluorophenyl)-3-methylurea

• ChemBase编号: 743510
• 分子式: C16H19ClF2N4O
• 平均质量: 356.7980664
• 单一同位素质量: 356.12154537
• SMILES: C(=O)(Nc1c(c(cc(c1)F)F)Cl)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: Fc1cc(NC(=O)N(Cc2[nH]nc(c2)C(C)(C)C)C)c(c(c1)F)Cl
• InChI: InChI=1S/C16H19ClF2N4O/c1-16(2,3)13-7-10(21-22-13)8-23(4)15(24)20-12-6-9(18)5-11(19)14(12)17/h5-7H,8H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: WICAEJOZEYUHJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(2-chloro-3,5-difluorophenyl)-3-methylurea
• IUPAC传统名: 3-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-(2-chloro-3,5-difluorophenyl)-3-methylurea
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N'-(2-chloro-3,5-difluorophenyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.571111
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0932136
• LogD (pH = 7.4): 4.0937414
• Log P: 4.093776
• 摩尔折射率: 91.1001 cm^3
• 极化性: 33.255432 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 3.91
• LOG S: -5.14
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4