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

• ChemBase编号: 350479
• 分子式: C26H26ClFN4O3
• 平均质量: 496.9610432
• 单一同位素质量: 496.16774661
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1c(cc(cc1)F)Cl)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)Cc1ccc(cc1Cl)F)C(=O)NC1CC1
• InChI: InChI=1S/C26H26ClFN4O3/c1-35-20-4-2-3-16(11-20)14-32-23-9-10-31(24(33)12-17-5-6-18(28)13-22(17)27)15-21(23)25(30-32)26(34)29-19-7-8-19/h2-6,11,13,19H,7-10,12,14-15H2,1H3,(H,29,34)
• InChIKey: GJZMDUGDJYDKHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-chloro-4-fluorophenyl)acetyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(2-chloro-4-fluorophenyl)acetyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenyl)acetyl]-N-cyclopropyl-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.097403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.374204
• LogD (pH = 7.4): 3.3742046
• Log P: 3.3742046
• 摩尔折射率: 142.706 cm^3
• 极化性: 49.52409 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 4.45
• LOG S: -7.07
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6