3-[5-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine

• ChemBase编号: 630571
• 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)c2cnccc2)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCc2c(C1c1cccnc1)nc[nH]2)C
• InChI: InChI=1S/C19H22N6O/c1-3-5-14-10-16(24(2)23-14)19(26)25-9-7-15-17(22-12-21-15)18(25)13-6-4-8-20-11-13/h4,6,8,10-12,18H,3,5,7,9H2,1-2H3,(H,21,22)
• InChIKey: HUAQSVUCCAMMNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• IUPAC传统名: 3-[5-(2-methyl-5-propylpyrazole-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• 别名: 5-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-4-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.331869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5309646
• LogD (pH = 7.4): 1.0207793
• Log P: 1.0329943
• 摩尔折射率: 110.0738 cm^3
• 极化性: 37.08278 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: -0.82
• LOG S: -1.06
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4