(2,1,3-benzoxadiazol-5-ylmethyl)[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

• ChemBase编号: 693230
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(c([nH]nc1C)C)C(N(Cc1cc2c(non2)cc1)C)C
• Canonical SMILES: CN(C(c1c(C)n[nH]c1C)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C15H19N5O/c1-9-15(10(2)17-16-9)11(3)20(4)8-12-5-6-13-14(7-12)19-21-18-13/h5-7,11H,8H2,1-4H3,(H,16,17)
• InChIKey: AYBVESBHCLYFGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

理论计算性质

JChem

• Acid pKa: 15.016449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48641992
• LogD (pH = 7.4): 1.2837936
• Log P: 2.040829
• 摩尔折射率: 83.1375 cm^3
• 极化性: 31.781446 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.16
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4