N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[(2-methoxyphenyl)methyl]cyclopropanamine

• ChemBase编号: 368034
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C1CC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN(C1CC1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O/c1-26-20-5-3-2-4-16(20)13-25(19-10-11-19)14-17-12-23-24-21(17)15-6-8-18(22)9-7-15/h2-9,12,19H,10-11,13-14H2,1H3,(H,23,24)
• InChIKey: XQBZMXSBYAVJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[(2-methoxyphenyl)methyl]cyclopropanamine
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[(2-methoxyphenyl)methyl]cyclopropanamine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(2-methoxybenzyl)cyclopropanamine

理论计算性质

JChem

• Acid pKa: 14.5011635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0092576
• LogD (pH = 7.4): 3.7669778
• Log P: 4.4269705
• 摩尔折射率: 101.5557 cm^3
• 极化性: 39.853134 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 4.1
• LOG S: -4.26
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7