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

• ChemBase编号: 586050
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c12c(n[nH]c2CCN(C(=O)C(n2c(ncc2)C(C)C)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C21H24FN5O/c1-13(2)20-23-8-10-27(20)14(3)21(28)26-9-7-18-17(12-26)19(25-24-18)15-5-4-6-16(22)11-15/h4-6,8,10-11,13-14H,7,9,12H2,1-3H3,(H,24,25)
• InChIKey: UHYZGJDDYKNBHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC传统名: 1-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(2-isopropylimidazol-1-yl)propan-1-one
• 别名: 3-(3-fluorophenyl)-5-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.3

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.008046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1170537
• LogD (pH = 7.4): 2.9352076
• Log P: 3.0678186
• 摩尔折射率: 106.3238 cm^3
• 极化性: 41.112717 Å^3
• 极化表面积: 66.81 Å^2