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

• ChemBase编号: 385236
• 分子式: C27H26N6O2
• 平均质量: 466.53434
• 单一同位素质量: 466.2117241
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncccc1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1)c1ccccn1
• InChI: InChI=1S/C27H26N6O2/c34-26(30-18-21-10-4-6-14-28-21)25-22-19-32(27(35)23-11-5-7-15-29-23)16-13-24(22)33(31-25)17-12-20-8-2-1-3-9-20/h1-11,14-15H,12-13,16-19H2,(H,30,34)
• InChIKey: ZHCDBZZFLYEJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-5-(pyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-5-(pyridine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(2-phenylethyl)-5-(2-pyridinylcarbonyl)-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): 2.3665264
• LogD (pH = 7.4): 2.3842795
• Log P: 2.384511
• 摩尔折射率: 144.1186 cm^3
• 极化性: 49.96104 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: 1.72
• LOG S: -7.2
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7