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

• ChemBase编号: 376473
• 分子式: C19H17F2N5S
• 平均质量: 385.4335864
• 单一同位素质量: 385.11727301
• SMILES: n1(c(c(cn1)C(NCc1cc2c(nsn2)cc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C19H17F2N5S/c1-11(22-9-13-3-5-17-18(7-13)25-27-24-17)15-10-23-26(12(15)2)19-6-4-14(20)8-16(19)21/h3-8,10-11,22H,9H2,1-2H3
• InChIKey: NFSXTXLZNLNPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (2,1,3-benzothiadiazol-5-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): 1.5896885
• LogD (pH = 7.4): 3.2662349
• Log P: 4.3870554
• 摩尔折射率: 102.764 cm^3
• 极化性: 39.59122 Å^3
• 极化表面积: 55.63 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: 3.87
• LOG S: -5.38
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5