5-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole

• ChemBase编号: 568124
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc3nn[nH]c3cc2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H21N7O/c29-21(16-4-5-18-19(13-16)25-26-24-18)27-10-6-15(7-11-27)20-23-9-12-28(20)14-17-3-1-2-8-22-17/h1-5,8-9,12-13,15H,6-7,10-11,14H2,(H,24,25,26)
• InChIKey: AOLHLFRCDXEIGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole
• 别名: 5-({4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.212286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9305349
• LogD (pH = 7.4): 1.5953605
• Log P: 1.5910469
• 摩尔折射率: 108.9518 cm^3
• 极化性: 41.946716 Å^3
• 极化表面积: 92.59 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: 0.42
• LOG S: -1.08
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4