N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(6-methylpyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 330518
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cnc(cc1)C)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc(nc1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H27N5O3/c1-4-25-23(30)22-20-15-28(24(31)18-9-8-16(2)26-13-18)11-10-21(20)29(27-22)14-17-6-5-7-19(12-17)32-3/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,25,30)
• InChIKey: GJEMZWSDXSRVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(6-methylpyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(6-methylpyridine-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-ethyl-1-(3-methoxybenzyl)-5-[(6-methyl-3-pyridinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.993444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4236465
• LogD (pH = 7.4): 1.4518609
• Log P: 1.4522338
• 摩尔折射率: 133.6054 cm^3
• 极化性: 45.63592 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -5.8
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4