5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 329005
• 分子式: C25H25ClFN5O2
• 平均质量: 481.9497032
• 单一同位素质量: 481.16808097
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1c(cc(cc1)F)Cl)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C25H25ClFN5O2/c26-21-12-18(27)7-6-17(21)11-23(33)31-10-8-22-20(15-31)24(30-32(22)14-16-4-5-16)25(34)29-13-19-3-1-2-9-28-19/h1-3,6-7,9,12,16H,4-5,8,10-11,13-15H2,(H,29,34)
• InChIKey: SULNZZIUMHGCFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(2-chloro-4-fluorophenyl)acetyl]-1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenyl)acetyl]-1-(cyclopropylmethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6927187
• LogD (pH = 7.4): 2.7104566
• Log P: 2.710688
• 摩尔折射率: 138.2945 cm^3
• 极化性: 47.948257 Å^3
• 极化表面积: 80.12 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: 3.85
• LOG S: -7.2
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7