5-(6-methylpyridine-2-carbonyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 413845
• 分子式: C28H28N6O2
• 平均质量: 480.56092
• 单一同位素质量: 480.22737417
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nc(ccc1)C)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C28H28N6O2/c1-20-8-7-12-24(31-20)28(36)33-16-14-25-23(19-33)26(27(35)30-18-22-11-5-6-15-29-22)32-34(25)17-13-21-9-3-2-4-10-21/h2-12,15H,13-14,16-19H2,1H3,(H,30,35)
• InChIKey: YELLIKUDHMVUFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-methylpyridine-2-carbonyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(6-methylpyridine-2-carbonyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(6-methyl-2-pyridinyl)carbonyl]-1-(2-phenylethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.497826
• LogD (pH = 7.4): 2.5156488
• Log P: 2.5158813
• 摩尔折射率: 148.7101 cm^3
• 极化性: 51.725254 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -7.4
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7