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

• ChemBase编号: 387368
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c12c(nn(c1CCN(C2)CCCc1ccccc1)C)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CCCc1ccccc1)CC2)C)NCc1cccnc1
• InChI: InChI=1S/C23H27N5O/c1-27-21-11-14-28(13-6-10-18-7-3-2-4-8-18)17-20(21)22(26-27)23(29)25-16-19-9-5-12-24-15-19/h2-5,7-9,12,15H,6,10-11,13-14,16-17H2,1H3,(H,25,29)
• InChIKey: JOJIXJWCUHTPJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0259905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06605599
• LogD (pH = 7.4): 1.772255
• Log P: 2.498361
• 摩尔折射率: 126.829 cm^3
• 极化性: 43.55663 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.11
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7