{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 566915
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(nc(on1)CN(Cc1cn(nc1)C)CC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C23H25N5O/c1-3-28(16-18-14-24-27(2)15-18)17-21-25-23(26-29-21)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,22H,3,16-17H2,1-2H3
• InChIKey: MXSBHKAAWRSQPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(ethyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.682494
• LogD (pH = 7.4): 4.30426
• Log P: 4.3222814
• 摩尔折射率: 126.8242 cm^3
• 极化性: 43.42972 Å^3
• 极化表面积: 59.98 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: 6
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.71
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7