N-[(3,5-dichloro-2-methoxyphenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 729504
• 分子式: C16H19Cl2N3O
• 平均质量: 340.24756
• 单一同位素质量: 339.0905176
• SMILES: c1(c(c(cc(c1)Cl)Cl)OC)CN(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: COc1c(cc(cc1Cl)Cl)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H19Cl2N3O/c1-20-8-11(7-19-20)9-21(14-3-4-14)10-12-5-13(17)6-15(18)16(12)22-2/h5-8,14H,3-4,9-10H2,1-2H3
• InChIKey: OPBSROQGKJSAST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dichloro-2-methoxyphenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(3,5-dichloro-2-methoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-(3,5-dichloro-2-methoxybenzyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2443378
• LogD (pH = 7.4): 3.4813275
• Log P: 3.5829585
• 摩尔折射率: 101.4007 cm^3
• 极化性: 34.77934 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.51
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6