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

• ChemBase编号: 409727
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12c(CN(Cc3cn(nc3)C)CC(C)C)cccc1non2
• Canonical SMILES: CC(CN(Cc1cccc2c1non2)Cc1cnn(c1)C)C
• InChI: InChI=1S/C16H21N5O/c1-12(2)8-21(10-13-7-17-20(3)9-13)11-14-5-4-6-15-16(14)19-22-18-15/h4-7,9,12H,8,10-11H2,1-3H3
• InChIKey: HBIQVZXPRULXRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)isobutyl[(1-methyl-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): -0.40354824
• LogD (pH = 7.4): 1.2836299
• Log P: 2.6613016
• 摩尔折射率: 97.9377 cm^3
• 极化性: 33.70494 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.88
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6