4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one

• ChemBase编号: 452954
• 分子式: C17H18FN7O
• 平均质量: 355.3695232
• 单一同位素质量: 355.15568645
• SMILES: n1c(nnn1CCCC(=O)N1Cc2c([nH]cn2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CCCC(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H18FN7O/c18-13-5-3-12(4-6-13)17-21-23-25(22-17)8-1-2-16(26)24-9-7-14-15(10-24)20-11-19-14/h3-6,11H,1-2,7-10H2,(H,19,20)
• InChIKey: NKTNLNUMSRLAPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one
• IUPAC传统名: 4-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one
• 别名: 5-{4-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]butanoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8405015
• LogD (pH = 7.4): 1.3918716
• Log P: 1.4091268
• 摩尔折射率: 116.3499 cm^3
• 极化性: 35.154274 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.79
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5