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

• ChemBase编号: 676773
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H25N3O/c1-13-8-18(22-4)14(2)7-16(13)12-21(17-5-6-17)11-15-9-19-20(3)10-15/h7-10,17H,5-6,11-12H2,1-4H3
• InChIKey: UEPRDTHYOFGCEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-(4-methoxy-2,5-dimethylbenzyl)-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): 0.9214158
• LogD (pH = 7.4): 2.6870313
• Log P: 3.4017117
• 摩尔折射率: 101.8735 cm^3
• 极化性: 34.54412 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: 3.0
• LOG S: -2.94
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6