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

• ChemBase编号: 422087
• 分子式: C25H25F2N5O3
• 平均质量: 481.4945064
• 单一同位素质量: 481.19254613
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)C(=O)Cc1c(c(F)ccc1)F)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCOCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C25H25F2N5O3/c26-20-6-3-4-17(23(20)27)14-22(33)31-9-7-21-19(16-31)24(25(34)30-10-12-35-13-11-30)29-32(21)15-18-5-1-2-8-28-18/h1-6,8H,7,9-16H2
• InChIKey: BLOLHMPVSMXLHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4200708
• LogD (pH = 7.4): 1.4732188
• Log P: 1.4739437
• 摩尔折射率: 135.7353 cm^3
• 极化性: 46.49278 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -4.19
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5