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

• ChemBase编号: 863124
• 分子式: C25H24F3N5O2
• 平均质量: 483.4855696
• 单一同位素质量: 483.18820969
• SMILES: c1(c2c(n(n1)Cc1ccncc1)CCN(C2)C(=O)Cc1c(c(ccc1F)F)F)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)N1CCCC1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C25H24F3N5O2/c26-19-3-4-20(27)23(28)17(19)13-22(34)32-12-7-21-18(15-32)24(25(35)31-10-1-2-11-31)30-33(21)14-16-5-8-29-9-6-16/h3-6,8-9H,1-2,7,10-15H2
• InChIKey: WJLCDNFQTVJPQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9868202
• LogD (pH = 7.4): 2.1566546
• Log P: 2.1594718
• 摩尔折射率: 134.9404 cm^3
• 极化性: 45.50943 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -5.32
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5