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

• ChemBase编号: 765536
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nc(on1)CN(CCc1c[nH]nc1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)CCc1c[nH]nc1
• InChI: InChI=1S/C22H23N5O/c1-27(13-12-17-14-23-24-15-17)16-20-25-22(26-28-20)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,14-15,21H,12-13,16H2,1H3,(H,23,24)
• InChIKey: WFFZWQSPPINCKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.51753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.709258
• LogD (pH = 7.4): 4.0682044
• Log P: 4.21121
• 摩尔折射率: 111.6146 cm^3
• 极化性: 41.59256 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.16
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8