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

• ChemBase编号: 443455
• 分子式: C28H34N6O2
• 平均质量: 486.60856
• 单一同位素质量: 486.27432436
• SMILES: c12c(nn(c1CCN(C2)C(=O)CN1CCCCC1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1)CN1CCCCC1
• InChI: InChI=1S/C28H34N6O2/c35-26(21-32-15-7-2-8-16-32)33-17-13-25-24(20-33)27(28(36)30-19-23-11-5-6-14-29-23)31-34(25)18-12-22-9-3-1-4-10-22/h1,3-6,9-11,14H,2,7-8,12-13,15-21H2,(H,30,36)
• InChIKey: JLEURGKKQMAMBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-5-[2-(piperidin-1-yl)acetyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-phenylethyl)-5-[2-(piperidin-1-yl)acetyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(2-phenylethyl)-5-(1-piperidinylacetyl)-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: 13.839119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.039773326
• LogD (pH = 7.4): 1.6658332
• Log P: 2.1040235
• 摩尔折射率: 151.548 cm^3
• 极化性: 53.32142 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -5.74
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8