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

• ChemBase编号: 351054
• 分子式: C26H28F2N4O2
• 平均质量: 466.5229264
• 单一同位素质量: 466.2180326
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1F)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1c(F)cccc1F)C(=O)NC1CC1
• InChI: InChI=1S/C26H28F2N4O2/c1-34-19-9-5-17(6-10-19)11-14-32-24-12-13-31(15-20-22(27)3-2-4-23(20)28)16-21(24)25(30-32)26(33)29-18-7-8-18/h2-6,9-10,18H,7-8,11-16H2,1H3,(H,29,33)
• InChIKey: MZXSIPZNRROFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-(2,6-difluorobenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4477973
• LogD (pH = 7.4): 3.8560326
• Log P: 3.864762
• 摩尔折射率: 138.4921 cm^3
• 极化性: 47.438763 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -6.31
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7