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

• ChemBase编号: 590374
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OC)ccc1)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: COc1cccc(c1)CN1CCc2c(C1)c(nn2CC(C)C)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H31N5O2/c1-18(2)15-30-23-9-11-29(16-19-6-4-8-21(12-19)32-3)17-22(23)24(28-30)25(31)27-14-20-7-5-10-26-13-20/h4-8,10,12-13,18H,9,11,14-17H2,1-3H3,(H,27,31)
• InChIKey: CWHDZIOOEUKZSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methoxyphenyl)methyl]-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(3-methoxyphenyl)methyl]-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-isobutyl-5-(3-methoxybenzyl)-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: 14.019322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3553886
• LogD (pH = 7.4): 2.7288404
• Log P: 2.8517632
• 摩尔折射率: 137.6804 cm^3
• 极化性: 47.986958 Å^3
• 极化表面积: 72.28 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: 3.05
• LOG S: -4.98
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6