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

• ChemBase编号: 484283
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2cc3nn[nH]c3cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H21N7O/c29-21(16-3-4-18-19(12-16)25-26-24-18)28-10-1-2-17(14-28)20-23-9-11-27(20)13-15-5-7-22-8-6-15/h3-9,11-12,17H,1-2,10,13-14H2,(H,24,25,26)
• InChIKey: SEAISECFMMNMRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.212496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8434664
• LogD (pH = 7.4): 1.666979
• Log P: 1.6583755
• 摩尔折射率: 109.32 cm^3
• 极化性: 41.944115 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: 0.47
• LOG S: -1.13
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4