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

• ChemBase编号: 314105
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: n1(c(c(cn1)C(NCc1c2c(non2)ccc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NCc1cccc2c1non2
• InChI: InChI=1S/C23H21N5O/c1-15(24-13-18-9-5-11-21-23(18)27-29-26-21)20-14-25-28(16(20)2)22-12-6-8-17-7-3-4-10-19(17)22/h3-12,14-15,24H,13H2,1-2H3
• InChIKey: FAGNAWBLFKNJFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4363104
• LogD (pH = 7.4): 3.0802457
• Log P: 4.297522
• 摩尔折射率: 114.3758 cm^3
• 极化性: 46.054382 Å^3
• 极化表面积: 68.77 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: 6
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.96
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5