N-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 406027
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(CN(C2CC2)Cc2cnn(c2)C)c(cc1OC)F
• InChI: InChI=1S/C17H22FN3O2/c1-20-9-12(8-19-20)10-21(14-4-5-14)11-13-6-16(22-2)17(23-3)7-15(13)18/h6-9,14H,4-5,10-11H2,1-3H3
• InChIKey: HXKRAORWJLTUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-(2-fluoro-4,5-dimethoxybenzyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1852801
• LogD (pH = 7.4): 2.289355
• Log P: 2.3598998
• 摩尔折射率: 98.4707 cm^3
• 极化性: 33.20148 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7