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

• ChemBase编号: 579113
• 分子式: C14H17ClFN3
• 平均质量: 281.7562832
• 单一同位素质量: 281.10950346
• SMILES: n1n(ccc1)CCCN(Cc1cc(c(cc1)F)Cl)C
• Canonical SMILES: CN(Cc1ccc(c(c1)Cl)F)CCCn1cccn1
• InChI: InChI=1S/C14H17ClFN3/c1-18(7-3-9-19-8-2-6-17-19)11-12-4-5-14(16)13(15)10-12/h2,4-6,8,10H,3,7,9,11H2,1H3
• InChIKey: BNFNMXJHEMEDAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.12467467
• LogD (pH = 7.4): 1.5571746
• Log P: 2.9509299
• 摩尔折射率: 87.4797 cm^3
• 极化性: 28.94183 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -2.99
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6