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

• ChemBase编号: 617613
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccnc2c1cccc2)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C27H29N5O2/c1-19(20-7-3-2-4-8-20)29-27(34)26-23-18-31(14-12-25(23)32(30-26)15-16-33)17-21-11-13-28-24-10-6-5-9-22(21)24/h2-11,13,19,33H,12,14-18H2,1H3,(H,29,34)
• InChIKey: BRZMFOQTHZFICF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-(4-quinolinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8812407
• LogD (pH = 7.4): 2.5169241
• Log P: 2.8669314
• 摩尔折射率: 144.2623 cm^3
• 极化性: 51.77386 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 2.67
• LOG S: -5.36
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7