5-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]-2,1,3-benzothiadiazole

• ChemBase编号: 442247
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2cc3c(nsn3)cc2)CC1
• Canonical SMILES: C1CCn2c(CC1)nnc2C1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H24N6S/c1-2-4-18-20-21-19(25(18)9-3-1)15-7-10-24(11-8-15)13-14-5-6-16-17(12-14)23-26-22-16/h5-6,12,15H,1-4,7-11,13H2
• InChIKey: OKTFMIVUXUZFDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]-2,1,3-benzothiadiazole
• IUPAC传统名: 5-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]-2,1,3-benzothiadiazole
• 别名: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48592103
• LogD (pH = 7.4): 2.2329717
• Log P: 2.834998
• 摩尔折射率: 105.9257 cm^3
• 极化性: 40.404694 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.95
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3