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

• ChemBase编号: 686798
• 分子式: C27H27N5O3
• 平均质量: 469.53498
• 单一同位素质量: 469.21138975
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2c(nccc2)cc1)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)cccn2)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H27N5O3/c1-3-28-26(33)25-22-17-31(27(34)20-9-10-23-19(15-20)7-5-12-29-23)13-11-24(22)32(30-25)16-18-6-4-8-21(14-18)35-2/h4-10,12,14-15H,3,11,13,16-17H2,1-2H3,(H,28,33)
• InChIKey: ZDODMXATDUIORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(quinoline-6-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(quinoline-6-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-ethyl-1-(3-methoxybenzyl)-5-(6-quinolinylcarbonyl)-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): 2.6829526
• LogD (pH = 7.4): 2.696021
• Log P: 2.6961908
• 摩尔折射率: 145.0921 cm^3
• 极化性: 51.36184 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: 2.65
• LOG S: -6.46
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4