1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 665311
• 分子式: C18H22ClFN4O
• 平均质量: 364.8448832
• 单一同位素质量: 364.14661724
• SMILES: c1(NC(=O)N(Cc2c(F)cccc2Cl)C2CC2)c(c(nn1C)CC)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N(C1CC1)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C18H22ClFN4O/c1-4-16-11(2)17(23(3)22-16)21-18(25)24(12-8-9-12)10-13-14(19)6-5-7-15(13)20/h5-7,12H,4,8-10H2,1-3H3,(H,21,25)
• InChIKey: DJKDJBXSNBFXLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(5-ethyl-2,4-dimethylpyrazol-3-yl)urea
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-N'-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.785476
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1236277
• LogD (pH = 7.4): 4.12402
• Log P: 4.1240253
• 摩尔折射率: 108.6524 cm^3
• 极化性: 36.264072 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.75
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5