5-methyl-2-phenyl-4-{3-propyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-imidazole

• ChemBase编号: 751078
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1Cc2c([nH]nc2CCC)CC1
• Canonical SMILES: CCCc1n[nH]c2c1CN(CC2)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-3-7-16-15-12-25(11-10-17(15)24-23-16)20(26)18-13(2)21-19(22-18)14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: GRLQIEWEFGKGDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-phenyl-4-{3-propyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-imidazole
• IUPAC传统名: 4-methyl-2-phenyl-5-{3-propyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3H-imidazole
• 别名: 5-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-3-propyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.56245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7924998
• LogD (pH = 7.4): 2.7989223
• Log P: 2.7992702
• 摩尔折射率: 113.1808 cm^3
• 极化性: 38.647877 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.23
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4