(2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 784762
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C14H18N6S/c1-10(2)20-9-15-16-14(20)8-19(3)7-11-4-5-12-13(6-11)18-21-17-12/h4-6,9-10H,7-8H2,1-3H3
• InChIKey: ZJUWLMNVNWFQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)[(4-isopropyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)[(4-isopropyl-4H-1,2,4-triazol-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): 1.0049933
• LogD (pH = 7.4): 1.7481402
• Log P: 1.7740486
• 摩尔折射率: 86.2578 cm^3
• 极化性: 32.808834 Å^3
• 极化表面积: 59.73 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: 2.1
• LOG S: -2.19
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5