1-[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(2,5-difluorophenyl)ethan-1-one

• ChemBase编号: 828939
• 分子式: C26H26F2N4O2
• 平均质量: 464.5070464
• 单一同位素质量: 464.20238253
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(=O)Cc1c(ccc(c1)F)F)C(=O)N1CCCC1
• Canonical SMILES: Fc1ccc(c(c1)CC(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCCC1)F
• InChI: InChI=1S/C26H26F2N4O2/c27-20-8-9-22(28)19(14-20)15-24(33)31-13-10-23-21(17-31)25(26(34)30-11-4-5-12-30)29-32(23)16-18-6-2-1-3-7-18/h1-3,6-9,14H,4-5,10-13,15-17H2
• InChIKey: AXOHAFLRXYSTRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(2,5-difluorophenyl)ethan-1-one
• IUPAC传统名: 1-[1-benzyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(2,5-difluorophenyl)ethanone
• 别名: 1-benzyl-5-[(2,5-difluorophenyl)acetyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2344415
• LogD (pH = 7.4): 3.2344422
• Log P: 3.2344422
• 摩尔折射率: 136.8809 cm^3
• 极化性: 46.616768 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -6.03
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5