(2,1,3-benzoxadiazol-5-ylmethyl)({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 816954
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(c(c(cn1)C(NCc1cc2c(non2)cc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1ccc2c(c1)non2)C
• InChI: InChI=1S/C20H21N5O2/c1-13(21-11-15-4-9-19-20(10-15)24-27-23-19)18-12-22-25(14(18)2)16-5-7-17(26-3)8-6-16/h4-10,12-13,21H,11H2,1-3H3
• InChIKey: GHUBDJHBDPJXES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3736132
• LogD (pH = 7.4): 2.0586455
• Log P: 3.150374
• 摩尔折射率: 104.3888 cm^3
• 极化性: 40.971607 Å^3
• 极化表面积: 78.0 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: 7
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.91
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5