(2,1,3-benzothiadiazol-5-ylmethyl)(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine

• ChemBase编号: 828353
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: n1n2c(cc1CN(Cc1cc3c(nsn3)cc1)C)CNCCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCCC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H20N6S/c1-21(10-12-3-4-15-16(7-12)20-23-19-15)11-13-8-14-9-17-5-2-6-22(14)18-13/h3-4,7-8,17H,2,5-6,9-11H2,1H3
• InChIKey: CTWUNRTWDDVINO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)methyl(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.49981
• LogD (pH = 7.4): 0.31287682
• Log P: 1.6588614
• 摩尔折射率: 104.0988 cm^3
• 极化性: 36.318356 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.52
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4