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

• ChemBase编号: 577606
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1c(n(nc1C)C)C)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H24FN5O/c1-13-15(14(2)26(3)25-13)8-9-20(28)27-11-10-19-17(12-27)21(24-23-19)16-6-4-5-7-18(16)22/h4-7H,8-12H2,1-3H3,(H,23,24)
• InChIKey: RKRWCWHRFUFPHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.335531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.387833
• LogD (pH = 7.4): 2.390354
• Log P: 2.3903868
• 摩尔折射率: 118.8049 cm^3
• 极化性: 40.952026 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -5.93
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4