[(2-chloro-4-fluorophenyl)methyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 771234
• 分子式: C13H15ClFN3
• 平均质量: 267.7297032
• 单一同位素质量: 267.0938534
• SMILES: n1c(cc([nH]1)C)CN(Cc1c(cc(cc1)F)Cl)C
• Canonical SMILES: CN(Cc1ccc(cc1Cl)F)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C13H15ClFN3/c1-9-5-12(17-16-9)8-18(2)7-10-3-4-11(15)6-13(10)14/h3-6H,7-8H2,1-2H3,(H,16,17)
• InChIKey: MGVRDGSABHYNOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-4-fluorophenyl)methyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: [(2-chloro-4-fluorophenyl)methyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• 别名: (2-chloro-4-fluorobenzyl)methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.485285
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4802651
• LogD (pH = 7.4): 2.9597607
• Log P: 2.9710796
• 摩尔折射率: 72.5494 cm^3
• 极化性: 27.086845 Å^3
• 极化表面积: 31.92 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: 2.61
• LOG S: -2.37
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4