N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 404108
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H19FN4O/c20-15-4-1-3-14-7-8-16(23-18(14)15)19(25)21-10-2-12-24-17(9-11-22-24)13-5-6-13/h1,3-4,7-9,11,13H,2,5-6,10,12H2,(H,21,25)
• InChIKey: VXBKEHDRASXZSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-8-fluoroquinoline-2-carboxamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-8-fluoro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.026175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6463528
• LogD (pH = 7.4): 2.6466367
• Log P: 2.6466403
• 摩尔折射率: 103.9997 cm^3
• 极化性: 36.08072 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.03
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6