1-(2-chloro-4-fluoro-5-methylphenyl)-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

• ChemBase编号: 526013
• 分子式: C16H18ClFN4O
• 平均质量: 336.7917232
• 单一同位素质量: 336.11531712
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)Nc1c(cc(c(c1)C)F)Cl
• Canonical SMILES: O=C(Nc1cc(C)c(cc1Cl)F)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C16H18ClFN4O/c1-11-7-14(12(17)8-13(11)18)21-15(23)19-9-16(3-4-16)10-22-6-2-5-20-22/h2,5-8H,3-4,9-10H2,1H3,(H2,19,21,23)
• InChIKey: BBVMOUKEOJCPPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• IUPAC传统名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• 别名: N-(2-chloro-4-fluoro-5-methylphenyl)-N'-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.345147
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.15861
• LogD (pH = 7.4): 3.1587381
• Log P: 3.1587446
• 摩尔折射率: 99.3717 cm^3
• 极化性: 32.768314 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 2.7
• LOG S: -3.96
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5