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

• ChemBase编号: 392386
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(n(nc(c1)C)C)CN(C1CC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN(C1CC1)Cc1cc(nn1C)C
• InChI: InChI=1S/C18H25N3O/c1-4-22-18-9-5-15(6-10-18)12-21(16-7-8-16)13-17-11-14(2)19-20(17)3/h5-6,9-11,16H,4,7-8,12-13H2,1-3H3
• InChIKey: IRXHJWIRGVCAFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-[(4-ethoxyphenyl)methyl]cyclopropanamine
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-[(4-ethoxyphenyl)methyl]cyclopropanamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-(4-ethoxybenzyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.817948
• LogD (pH = 7.4): 2.444124
• Log P: 2.7830484
• 摩尔折射率: 101.0087 cm^3
• 极化性: 34.61912 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: 2.93
• LOG S: -2.88
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7