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

• ChemBase编号: 526639
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: n1c(onc1CC1CC1)CN(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: CN(Cc1onc(n1)CC1CC1)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C18H20FN5O/c1-23(12-18-21-17(22-25-18)8-13-2-3-13)10-14-9-20-24(11-14)16-6-4-15(19)5-7-16/h4-7,9,11,13H,2-3,8,10,12H2,1H3
• InChIKey: NEIORLURQNWIDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.731187
• LogD (pH = 7.4): 3.1681058
• Log P: 3.177823
• 摩尔折射率: 94.3332 cm^3
• 极化性: 35.381165 Å^3
• 极化表面积: 59.98 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: 6
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.47
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7