2-[5-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine

• ChemBase编号: 625649
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(=O)N2C(c3c([nH]cn3)CC2)c2ncccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCc2c(C1c1ccccn1)nc[nH]2
• InChI: InChI=1S/C19H22N6O/c1-3-9-25-13(2)14(11-23-25)19(26)24-10-7-15-17(22-12-21-15)18(24)16-6-4-5-8-20-16/h4-6,8,11-12,18H,3,7,9-10H2,1-2H3,(H,21,22)
• InChIKey: PEWJRJSUZYIMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• IUPAC传统名: 2-[5-(5-methyl-1-propylpyrazole-4-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• 别名: 5-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-pyridin-2-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.311947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87309104
• LogD (pH = 7.4): 1.290608
• Log P: 1.3012605
• 摩尔折射率: 110.4272 cm^3
• 极化性: 37.084053 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -1.58
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4