N-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 738183
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1cc(c(c(c1)OCC)OCC)Cl
• Canonical SMILES: CCOc1cc(CN(C2CC2)Cc2cnn(c2)C)cc(c1OCC)Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-4-24-18-9-14(8-17(20)19(18)25-5-2)12-23(16-6-7-16)13-15-10-21-22(3)11-15/h8-11,16H,4-7,12-13H2,1-3H3
• InChIKey: LEEQXLXKWWXFDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: (3-chloro-4,5-diethoxybenzyl)cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6037387
• LogD (pH = 7.4): 3.21465
• Log P: 3.5348585
• 摩尔折射率: 112.5563 cm^3
• 极化性: 39.101288 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.82
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 9