1-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 600449
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1C(c2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccnc1)nc[nH]2)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H22N6O/c1-12-13(2)23-25(14(12)3)10-17(26)24-8-6-16-18(22-11-21-16)19(24)15-5-4-7-20-9-15/h4-5,7,9,11,19H,6,8,10H2,1-3H3,(H,21,22)
• InChIKey: WXHMLHYGYHNRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 4-pyridin-3-yl-5-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.332024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0030533476
• LogD (pH = 7.4): 0.48902327
• Log P: 0.5012717
• 摩尔折射率: 109.9877 cm^3
• 极化性: 37.214092 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.12
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3