4-chloro-3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H-pyrazol-5-amine

• ChemBase编号: 359229
• 分子式: C16H15ClN6O
• 平均质量: 342.7829
• 单一同位素质量: 342.09958681
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C16H15ClN6O/c17-12-13(21-22-14(12)18)16(24)23-7-6-10-11(8-23)20-15(19-10)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,19,20)(H3,18,21,22)
• InChIKey: UTSKRJAVLQSHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H-pyrazol-5-amine
• IUPAC传统名: 4-chloro-5-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2H-pyrazol-3-amine
• 别名: 4-chloro-3-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 10.25302
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.033486
• LogD (pH = 7.4): 1.2645187
• Log P: 1.2691157
• 摩尔折射率: 102.448 cm^3
• 极化性: 34.522774 Å^3
• 极化表面积: 103.69 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: 3
• 质子供体: 3
• Log P: 1.41
• LOG S: -2.9
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 2