(2,1,3-benzoxadiazol-5-ylmethyl)({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 442135
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(c(c1)C)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C20H21N5O/c1-13-4-6-16(8-14(13)2)20-17(10-21-22-20)12-25(3)11-15-5-7-18-19(9-15)24-26-23-18/h4-10H,11-12H2,1-3H3,(H,21,22)
• InChIKey: XYYOETLMLWLWSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6111119
• LogD (pH = 7.4): 3.3811917
• Log P: 4.353241
• 摩尔折射率: 103.8241 cm^3
• 极化性: 40.942326 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 4.21
• LOG S: -2.64
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5