2-methyl-5-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrazine

• ChemBase编号: 856741
• 分子式: C24H21N5O
• 平均质量: 395.45644
• 单一同位素质量: 395.17461032
• SMILES: c12c(n[nH]c2CCN(C(=O)c2ncc(nc2)C)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H21N5O/c1-16-13-26-22(14-25-16)24(30)29-12-11-21-20(15-29)23(28-27-21)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,13-14H,11-12,15H2,1H3,(H,27,28)
• InChIKey: VAATWQJPNSSCMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrazine
• IUPAC传统名: 2-methyl-5-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrazine
• 别名: 3-biphenyl-4-yl-5-[(5-methylpyrazin-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.064689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7931662
• LogD (pH = 7.4): 2.793259
• Log P: 2.79326
• 摩尔折射率: 116.3334 cm^3
• 极化性: 46.281883 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.54
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3