N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-7-fluoro-N,2-dimethylquinoline-4-carboxamide

• ChemBase编号: 620620
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)C2CC2)C)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(Cc1n[nH]c(c1)C1CC1)C)C
• InChI: InChI=1S/C19H19FN4O/c1-11-7-16(15-6-5-13(20)8-18(15)21-11)19(25)24(2)10-14-9-17(23-22-14)12-3-4-12/h5-9,12H,3-4,10H2,1-2H3,(H,22,23)
• InChIKey: QZRMVYZZUJHHJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-7-fluoro-N,2-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-7-fluoro-N,2-dimethylquinoline-4-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-7-fluoro-N,2-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.06792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4351666
• LogD (pH = 7.4): 2.4364088
• Log P: 2.4364247
• 摩尔折射率: 93.7799 cm^3
• 极化性: 35.992172 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.1
• LOG S: -3.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4