2-{3-[({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]phenyl}ethan-1-amine

• ChemBase编号: 486012
• 分子式: C20H23FN4
• 平均质量: 338.4218232
• 单一同位素质量: 338.19067498
• SMILES: n1(ncc(c1)CN(Cc1cc(ccc1)CCN)C)c1ccc(cc1)F
• Canonical SMILES: NCCc1cccc(c1)CN(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H23FN4/c1-24(13-17-4-2-3-16(11-17)9-10-22)14-18-12-23-25(15-18)20-7-5-19(21)6-8-20/h2-8,11-12,15H,9-10,13-14,22H2,1H3
• InChIKey: BBZHTEUAYIAXTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]phenyl}ethan-1-amine
• IUPAC传统名: 2-{3-[({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]phenyl}ethanamine
• 别名: 2-(3-{[{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0952556
• LogD (pH = 7.4): 0.36537522
• Log P: 3.2820659
• 摩尔折射率: 101.0198 cm^3
• 极化性: 38.840084 Å^3
• 极化表面积: 47.08 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: 3.04
• LOG S: -3.26
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 7