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

• ChemBase编号: 731628
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1OCCC1)Cc1ccncc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)NCCCc1ccccc1)C1CCCO1
• InChI: InChI=1S/C27H31N5O3/c33-26(29-13-4-8-20-6-2-1-3-7-20)25-22-19-31(27(34)24-9-5-17-35-24)16-12-23(22)32(30-25)18-21-10-14-28-15-11-21/h1-3,6-7,10-11,14-15,24H,4-5,8-9,12-13,16-19H2,(H,29,33)
• InChIKey: XIAGBWGAWDDHLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolane-2-carbonyl)-N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(oxolane-2-carbonyl)-N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(3-phenylpropyl)-1-(4-pyridinylmethyl)-5-(tetrahydro-2-furanylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.989583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.996125
• LogD (pH = 7.4): 2.1660683
• Log P: 2.1688876
• 摩尔折射率: 144.8399 cm^3
• 极化性: 50.729897 Å^3
• 极化表面积: 89.35 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: 1.47
• LOG S: -5.39
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8