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

• ChemBase编号: 658005
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2c[nH]nc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)C
• InChI: InChI=1S/C17H21N7O/c1-3-5-24-9-13(11(2)22-24)17(25)23-6-4-14-15(10-23)21-16(20-14)12-7-18-19-8-12/h7-9H,3-6,10H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: WSVLZZYPIOEVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-propyl-4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-methyl-1-propyl-4-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrazole
• 别名: 5-[(3-methyl-1-propyl-1H-pyrazol-4-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: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34763885
• LogD (pH = 7.4): 0.45575854
• Log P: 0.4574162
• 摩尔折射率: 116.829 cm^3
• 极化性: 35.481056 Å^3
• 极化表面积: 95.49 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: 2
• Log P: 0.4
• LOG S: -2.02
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 4