2-amino-3-cyclopentyl-1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 670827
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(CC1CCCC1)N)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C(CC1CCCC1)N
• InChI: InChI=1S/C20H24F2N4O/c21-15-6-5-13(10-16(15)22)19-14-11-26(8-7-18(14)24-25-19)20(27)17(23)9-12-3-1-2-4-12/h5-6,10,12,17H,1-4,7-9,11,23H2,(H,24,25)
• InChIKey: HVCMZNSMBVLWSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-cyclopentyl-1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 2-amino-3-cyclopentyl-1-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• 别名: 3-cyclopentyl-1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-amine

理论计算性质

JChem

• Acid pKa: 14.038293
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.14468063
• LogD (pH = 7.4): 1.7602675
• Log P: 2.8195446
• 摩尔折射率: 99.9808 cm^3
• 极化性: 38.93258 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.64
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4