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

• ChemBase编号: 406766
• 分子式: C19H17F2N5O
• 平均质量: 369.3679864
• 单一同位素质量: 369.14011663
• SMILES: n1(c(c(cn1)C(NCc1c2c(non2)ccc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1cccc2c1non2)C
• InChI: InChI=1S/C19H17F2N5O/c1-11(22-9-13-4-3-5-17-19(13)25-27-24-17)15-10-23-26(12(15)2)18-7-6-14(20)8-16(18)21/h3-8,10-11,22H,9H2,1-2H3
• InChIKey: KQXLVPDCMKPSHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl){1-[1-(2,4-difluorophenyl)-5-methyl-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): 0.73307514
• LogD (pH = 7.4): 2.3775067
• Log P: 3.593449
• 摩尔折射率: 98.3584 cm^3
• 极化性: 37.776005 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: 3.42
• LOG S: -4.65
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5