N-[(4-ethoxyphenyl)methyl]-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}cyclopropanamine

• ChemBase编号: 577382
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: N(C1CC1)(Cc1c(Cn2nccc2)cccc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN(C1CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C23H27N3O/c1-2-27-23-12-8-19(9-13-23)16-25(22-10-11-22)17-20-6-3-4-7-21(20)18-26-15-5-14-24-26/h3-9,12-15,22H,2,10-11,16-18H2,1H3
• InChIKey: DVTMFYMUANZRSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethoxyphenyl)methyl]-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}cyclopropanamine
• IUPAC传统名: N-[(4-ethoxyphenyl)methyl]-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}cyclopropanamine
• 别名: N-(4-ethoxybenzyl)-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4536955
• LogD (pH = 7.4): 3.1683903
• Log P: 4.45615
• 摩尔折射率: 121.1523 cm^3
• 极化性: 42.475033 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.57
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9