N-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-N-[(2-ethoxyphenyl)methyl]cyclopropanamine

• ChemBase编号: 727708
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: c1(nn(cc1Cl)C)CN(C1CC1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN(C1CC1)Cc1nn(cc1Cl)C
• InChI: InChI=1S/C17H22ClN3O/c1-3-22-17-7-5-4-6-13(17)10-21(14-8-9-14)12-16-15(18)11-20(2)19-16/h4-7,11,14H,3,8-10,12H2,1-2H3
• InChIKey: VGNBNYKJVFPGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-N-[(2-ethoxyphenyl)methyl]cyclopropanamine
• IUPAC传统名: N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-[(2-ethoxyphenyl)methyl]cyclopropanamine
• 别名: N-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-N-(2-ethoxybenzyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.144309
• LogD (pH = 7.4): 3.4124372
• Log P: 3.4171937
• 摩尔折射率: 100.8223 cm^3
• 极化性: 34.74878 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.59
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7