3-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 428372
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1ncccc1)C(=O)c1c[n+]([O-])ccc1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCc2c(C1c1ccccn1)[nH]cn2
• InChI: InChI=1S/C17H15N5O2/c23-17(12-4-3-8-21(24)10-12)22-9-6-13-15(20-11-19-13)16(22)14-5-1-2-7-18-14/h1-5,7-8,10-11,16H,6,9H2,(H,19,20)
• InChIKey: YGINRBZMDVLNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[4-(pyridin-2-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridin-1-ium-1-olate
• 别名: 5-[(1-oxido-3-pyridinyl)carbonyl]-4-(2-pyridinyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.082273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3839096
• LogD (pH = 7.4): -0.830144
• Log P: -0.8106461
• 摩尔折射率: 87.9407 cm^3
• 极化性: 32.64452 Å^3
• 极化表面积: 88.82 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: -1.36
• LOG S: -3.93
• 极化表面积: 88.82 Å^2
• 可自由旋转的化学键: 2