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

• ChemBase编号: 693336
• 分子式: C28H28N6O2
• 平均质量: 480.56092
• 单一同位素质量: 480.22737417
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccncc1)Cc1ccncc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)NCCCc1ccccc1)c1ccncc1
• InChI: InChI=1S/C28H28N6O2/c35-27(31-13-4-7-21-5-2-1-3-6-21)26-24-20-33(28(36)23-10-16-30-17-11-23)18-12-25(24)34(32-26)19-22-8-14-29-15-9-22/h1-3,5-6,8-11,14-17H,4,7,12-13,18-20H2,(H,31,35)
• InChIKey: NZMZAODNECXVRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.989511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1861892
• LogD (pH = 7.4): 2.3589027
• Log P: 2.3617575
• 摩尔折射率: 149.6138 cm^3
• 极化性: 51.871853 Å^3
• 极化表面积: 93.01 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: 1.9
• LOG S: -6.75
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8