N-cyclopropyl-5-(1H-indazole-3-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 386417
• 分子式: C27H28N6O3
• 平均质量: 484.54962
• 单一同位素质量: 484.22228879
• SMILES: c12c(nn(c1CCN(C(=O)c1n[nH]c3c1cccc3)C2)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1n[nH]c2c1cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C27H28N6O3/c1-36-19-10-6-17(7-11-19)12-15-33-23-13-14-32(16-21(23)24(31-33)26(34)28-18-8-9-18)27(35)25-20-4-2-3-5-22(20)29-30-25/h2-7,10-11,18H,8-9,12-16H2,1H3,(H,28,34)(H,29,30)
• InChIKey: ZPDREDJMSJZESI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(1H-indazole-3-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(1H-indazole-3-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-(1H-indazol-3-ylcarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.192478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6448565
• LogD (pH = 7.4): 2.6441834
• Log P: 2.644866
• 摩尔折射率: 148.0315 cm^3
• 极化性: 51.95556 Å^3
• 极化表面积: 105.14 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: 6
• 质子供体: 2
• Log P: 2.74
• LOG S: -7.5
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 6