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

• ChemBase编号: 711808
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OC)ccc1)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1cccc(c1)OC)C(=O)NC1CC1
• InChI: InChI=1S/C27H32N4O3/c1-33-22-10-6-19(7-11-22)12-15-31-25-13-14-30(17-20-4-3-5-23(16-20)34-2)18-24(25)26(29-31)27(32)28-21-8-9-21/h3-7,10-11,16,21H,8-9,12-15,17-18H2,1-2H3,(H,28,32)
• InChIKey: LIGXFYACLFPSOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-(3-methoxybenzyl)-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: 14.22114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9978728
• LogD (pH = 7.4): 3.299786
• Log P: 3.421687
• 摩尔折射率: 144.5225 cm^3
• 极化性: 50.599884 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.69
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7