N-[(4-ethoxyphenyl)methyl]-N-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}cyclopropanamine

• ChemBase编号: 506067
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c2[nH]ncc2)oc(cc1)CN(C1CC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN(C1CC1)Cc1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C20H23N3O2/c1-2-24-17-7-3-15(4-8-17)13-23(16-5-6-16)14-18-9-10-20(25-18)19-11-12-21-22-19/h3-4,7-12,16H,2,5-6,13-14H2,1H3,(H,21,22)
• InChIKey: OQJFYGJMBRGZKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethoxyphenyl)methyl]-N-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}cyclopropanamine
• IUPAC传统名: N-[(4-ethoxyphenyl)methyl]-N-{[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}cyclopropanamine
• 别名: N-(4-ethoxybenzyl)-N-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}cyclopropanamine

理论计算性质

JChem

• Acid pKa: 10.226735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41912425
• LogD (pH = 7.4): 2.1890337
• Log P: 3.0489066
• 摩尔折射率: 98.6058 cm^3
• 极化性: 38.92388 Å^3
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.18
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 8