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

• ChemBase编号: 608385
• 分子式: C18H24ClN3O
• 平均质量: 333.85566
• 单一同位素质量: 333.16079008
• SMILES: c1(c(n(nc1CC)C)Cl)CN(C1CC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN(C1CC1)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C18H24ClN3O/c1-4-16-15(18(19)21(2)20-16)12-22(14-9-10-14)11-13-7-5-6-8-17(13)23-3/h5-8,14H,4,9-12H2,1-3H3
• InChIKey: NADUXXGSZGVRRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6217914
• LogD (pH = 7.4): 3.4889889
• Log P: 3.5258303
• 摩尔折射率: 105.8154 cm^3
• 极化性: 36.51286 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: 3.81
• LOG S: -3.88
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7