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

• ChemBase编号: 715724
• 分子式: C25H24F3N5O3
• 平均质量: 499.4849696
• 单一同位素质量: 499.18312431
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)C(=O)Cc1c(c(ccc1F)F)F)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCOCC1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C25H24F3N5O3/c26-19-4-5-20(27)23(28)17(19)13-22(34)32-8-6-21-18(15-32)24(25(35)31-9-11-36-12-10-31)30-33(21)14-16-3-1-2-7-29-16/h1-5,7H,6,8-15H2
• InChIKey: CKQJXVUUFVQFFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.04
• LOG S: -4.43
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.5627728
• LogD (pH = 7.4): 1.6159207
• Log P: 1.6166457
• 摩尔折射率: 135.9517 cm^3
• 极化性: 46.262478 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
• 质子受体: 5