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

• ChemBase编号: 737533
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1c3oc(cc3ccc1)C)C2)c1c[nH]nc1
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C19H17N5O2/c1-11-7-12-3-2-4-14(17(12)26-11)19(25)24-6-5-15-16(10-24)23-18(22-15)13-8-20-21-9-13/h2-4,7-9H,5-6,10H2,1H3,(H,20,21)(H,22,23)
• InChIKey: YTXPVBRKCCNPTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.113495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2678967
• LogD (pH = 7.4): 1.3758844
• Log P: 1.3775403
• 摩尔折射率: 108.0523 cm^3
• 极化性: 37.585457 Å^3
• 极化表面积: 90.81 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.95
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2