(2,1,3-benzothiadiazol-5-ylmethyl)({[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl})methylamine

• ChemBase编号: 696698
• 分子式: C17H19N7S
• 平均质量: 353.44466
• 单一同位素质量: 353.14226464
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1cc2c(nsn2)cc1)C)C
• Canonical SMILES: CN(Cc1cc(n(c1C)n1cnnc1)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H19N7S/c1-12-6-15(13(2)24(12)23-10-18-19-11-23)9-22(3)8-14-4-5-16-17(7-14)21-25-20-16/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: RCCUGOUXIOEGDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)({[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl})methylamine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)({[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl})methylamine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl){[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5423404
• LogD (pH = 7.4): 0.22149831
• Log P: 1.258668
• 摩尔折射率: 105.2043 cm^3
• 极化性: 38.173965 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 3.18
• LOG S: -3.48
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5