5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)-1H-1,2,3-benzotriazole

• ChemBase编号: 709103
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2cc3nn[nH]c3cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H23N7O/c27-19(14-5-6-15-16(12-14)21-24-20-15)25-10-7-13(8-11-25)18-23-22-17-4-2-1-3-9-26(17)18/h5-6,12-13H,1-4,7-11H2,(H,20,21,24)
• InChIKey: NNQONPIMZLDFMK-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}piperidine-1-carbonyl)-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)-1H-1,2,3-benzotriazole
• 别名: 3-[1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• Acid pKa: 8.207229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3746663
• LogD (pH = 7.4): 1.3147362
• Log P: 1.3760009
• 摩尔折射率: 103.7725 cm^3
• 极化性: 38.93866 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.65
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 2