1-(4-chloro-2-fluorophenyl)-3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 480125
• 分子式: C15H16ClFN4O
• 平均质量: 322.7651432
• 单一同位素质量: 322.09966705
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)Nc1c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)NC(=O)N(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C15H16ClFN4O/c1-20-8-10(7-18-20)9-21(12-3-4-12)15(22)19-14-5-2-11(16)6-13(14)17/h2,5-8,12H,3-4,9H2,1H3,(H,19,22)
• InChIKey: YHWDZRIEKSPQMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-fluorophenyl)-3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-(4-chloro-2-fluorophenyl)-3-cyclopropyl-3-[(1-methylpyrazol-4-yl)methyl]urea
• 别名: N'-(4-chloro-2-fluorophenyl)-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.385692
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6893263
• LogD (pH = 7.4): 2.6893635
• Log P: 2.689407
• 摩尔折射率: 95.1395 cm^3
• 极化性: 30.921305 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.47
• LOG S: -2.81
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4