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

• ChemBase编号: 793379
• 分子式: C17H23N5S
• 平均质量: 329.46302
• 单一同位素质量: 329.16741676
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1c2nsnc2ccc1)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1cccc2c1nsn2
• InChI: InChI=1S/C17H23N5S/c1-5-21(11-15-12(3)18-22(6-2)13(15)4)10-14-8-7-9-16-17(14)20-23-19-16/h7-9H,5-6,10-11H2,1-4H3
• InChIKey: KMOVMSUQRUIRRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-4-ylmethyl)(ethyl)[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: (2,1,3-benzothiadiazol-4-ylmethyl)(ethyl)[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amine
• 别名: (2,1,3-benzothiadiazol-4-ylmethyl)ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5039377
• LogD (pH = 7.4): 2.2734911
• Log P: 3.2551522
• 摩尔折射率: 107.8375 cm^3
• 极化性: 37.21006 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.71
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6