1-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase编号: 575624
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN(Cc1ncccc1)C)c1cc(F)ccc1
• Canonical SMILES: CN(CC(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)F)Cc1ccccn1
• InChI: InChI=1S/C21H22FN5O/c1-26(12-17-7-2-3-9-23-17)14-20(28)27-10-8-19-18(13-27)21(25-24-19)15-5-4-6-16(22)11-15/h2-7,9,11H,8,10,12-14H2,1H3,(H,24,25)
• InChIKey: BZBQGZPDQHXOHK-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-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• 别名: 2-[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N-methyl-2-oxo-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.00805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2842441
• LogD (pH = 7.4): 1.818796
• Log P: 1.8324578
• 摩尔折射率: 106.1999 cm^3
• 极化性: 41.318127 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.59
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5