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

• ChemBase编号: 753814
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12c(CN(CCCc3c([nH]nc3C)C)C)cccc1non2
• Canonical SMILES: CN(Cc1cccc2c1non2)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H21N5O/c1-11-14(12(2)18-17-11)7-5-9-21(3)10-13-6-4-8-15-16(13)20-22-19-15/h4,6,8H,5,7,9-10H2,1-3H3,(H,17,18)
• InChIKey: AILVJYFGACEPLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.410479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.989968
• LogD (pH = 7.4): 0.40211818
• Log P: 2.3574836
• 摩尔折射率: 88.0747 cm^3
• 极化性: 33.55073 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 3.14
• LOG S: -3.06
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6