N-[(4-chloro-2-fluorophenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 322785
• 分子式: C15H17ClFN3
• 平均质量: 293.7669832
• 单一同位素质量: 293.10950346
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C15H17ClFN3/c1-19-8-11(7-18-19)9-20(14-4-5-14)10-12-2-3-13(16)6-15(12)17/h2-3,6-8,14H,4-5,9-10H2,1H3
• InChIKey: WSMNSXAZSKWREU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9859772
• LogD (pH = 7.4): 3.1872246
• Log P: 3.2792869
• 摩尔折射率: 90.3491 cm^3
• 极化性: 30.029753 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 3.07
• LOG S: -2.96
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5