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

• ChemBase编号: 526066
• 分子式: C15H16N8O
• 平均质量: 324.34054
• 单一同位素质量: 324.14470717
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)CCn1nnnc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)CCn1cnnn1
• InChI: InChI=1S/C15H16N8O/c24-14(4-7-23-10-17-20-21-23)22-6-3-12-13(9-22)19-15(18-12)11-2-1-5-16-8-11/h1-2,5,8,10H,3-4,6-7,9H2,(H,18,19)
• InChIKey: WGGNPYGXYYBVQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.449913
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2351446
• LogD (pH = 7.4): -1.068748
• Log P: -1.0661218
• 摩尔折射率: 109.2216 cm^3
• 极化性: 32.73704 Å^3
• 极化表面积: 105.48 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: 6
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.62
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 4