(2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[(1-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 788442
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c12c(CN(Cc3cn(nc3)c3ccccc3)C)cccc1non2
• Canonical SMILES: CN(Cc1cccc2c1non2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H17N5O/c1-22(13-15-6-5-9-17-18(15)21-24-20-17)11-14-10-19-23(12-14)16-7-3-2-4-8-16/h2-10,12H,11,13H2,1H3
• InChIKey: HYIGKMBVXODKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[(1-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[(1-phenylpyrazol-4-yl)methyl]amine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76263857
• LogD (pH = 7.4): 2.501367
• Log P: 3.074957
• 摩尔折射率: 93.6518 cm^3
• 极化性: 36.712624 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.27
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5