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

• ChemBase编号: 465435
• 分子式: C28H31N7O2
• 平均质量: 497.59144
• 单一同位素质量: 497.25392327
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1nccc1C)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1)CCn1nccc1C
• InChI: InChI=1S/C28H31N7O2/c1-21-10-15-31-34(21)18-13-26(36)33-16-12-25-24(20-33)27(28(37)30-19-23-9-5-6-14-29-23)32-35(25)17-11-22-7-3-2-4-8-22/h2-10,14-15H,11-13,16-20H2,1H3,(H,30,37)
• InChIKey: GYRRGTZGAFAIAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-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: 13.839124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8828138
• LogD (pH = 7.4): 1.9009315
• Log P: 1.9011676
• 摩尔折射率: 164.2284 cm^3
• 极化性: 53.328377 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.43
• LOG S: -7.36
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 9