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

• ChemBase编号: 336276
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(nc(on1)CN(CCn1nccc1)CC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C23H25N5O/c1-2-27(16-17-28-15-9-14-24-28)18-21-25-23(26-29-21)22(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-15,22H,2,16-18H2,1H3
• InChIKey: VDACSRANYCKEOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2966127
• LogD (pH = 7.4): 4.3326383
• Log P: 4.391168
• 摩尔折射率: 126.3006 cm^3
• 极化性: 43.43372 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.13
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8