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

• ChemBase编号: 587691
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c12c(CN(CCc3cn(nc3)C)C)cccc1non2
• Canonical SMILES: CN(Cc1cccc2c1non2)CCc1cnn(c1)C
• InChI: InChI=1S/C14H17N5O/c1-18(7-6-11-8-15-19(2)9-11)10-12-4-3-5-13-14(12)17-20-16-13/h3-5,8-9H,6-7,10H2,1-2H3
• InChIKey: FDRDDRPDMJTQTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5690354
• LogD (pH = 7.4): -0.058985732
• Log P: 1.7056596
• 摩尔折射率: 88.9485 cm^3
• 极化性: 29.943993 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: 1.5
• LOG S: -1.45
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5