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

• ChemBase编号: 526583
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(c3n(ccn3)C)cccc2)C1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1c1nccn1C)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C23H21N5O/c1-27-14-12-24-22(27)17-9-5-6-10-18(17)23(29)28-13-11-20-19(15-28)21(26-25-20)16-7-3-2-4-8-16/h2-10,12,14H,11,13,15H2,1H3,(H,25,26)
• InChIKey: DOHTYJJBPRFTKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.066698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7019444
• LogD (pH = 7.4): 3.180128
• Log P: 3.1941354
• 摩尔折射率: 124.2446 cm^3
• 极化性: 44.176773 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.6
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3