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

• ChemBase编号: 447589
• 分子式: C26H29N7O
• 平均质量: 455.55476
• 单一同位素质量: 455.24335858
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(nc1)C)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C26H29N7O/c1-31-17-21(15-29-31)18-32-13-11-24-23(19-32)25(26(34)28-16-22-9-5-6-12-27-22)30-33(24)14-10-20-7-3-2-4-8-20/h2-9,12,15,17H,10-11,13-14,16,18-19H2,1H3,(H,28,34)
• InChIKey: MIGLALVEKRXSNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(1-methylpyrazol-4-yl)methyl]-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(1-methyl-1H-pyrazol-4-yl)methyl]-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

Provided by Chembridge

• LOG S: -6.14
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1
• Log P: 1.88

JChem

• 摩尔折射率: 155.2218 cm^3
• 极化性: 49.873432 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.954987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2168447
• LogD (pH = 7.4): 2.2342932
• Log P: 2.2875977