[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine

• ChemBase编号: 361969
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1F)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C18H20FN5O/c1-24(10-14-9-16(22-21-14)12-6-7-12)11-18-20-17(23-25-18)8-13-4-2-3-5-15(13)19/h2-5,9,12H,6-8,10-11H2,1H3,(H,21,22)
• InChIKey: QCMBOUGZLMSQGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.073337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9925632
• LogD (pH = 7.4): 3.1076984
• Log P: 3.1093829
• 摩尔折射率: 94.2274 cm^3
• 极化性: 34.649544 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.82
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7