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

• ChemBase编号: 412586
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2cnccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-3-8-25-13(2)15(11-21-25)19(26)24-9-6-16-17(12-24)23-18(22-16)14-5-4-7-20-10-14/h4-5,7,10-11H,3,6,8-9,12H2,1-2H3,(H,22,23)
• InChIKey: HNQVPBRNENGUGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4497595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8347549
• LogD (pH = 7.4): 1.0011255
• Log P: 1.0037509
• 摩尔折射率: 121.5429 cm^3
• 极化性: 37.754353 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: 0.8
• LOG S: -2.44
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4