7-fluoro-4-[4-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2-(1H-pyrazol-4-yl)quinoline

• ChemBase编号: 752847
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(C(=O)N2CCN(C(C)C)CCC2)c2c(nc(c3c[nH]nc3)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCN(CC1)C(C)C)c1cn[nH]c1
• InChI: InChI=1S/C21H24FN5O/c1-14(2)26-6-3-7-27(9-8-26)21(28)18-11-19(15-12-23-24-13-15)25-20-10-16(22)4-5-17(18)20/h4-5,10-14H,3,6-9H2,1-2H3,(H,23,24)
• InChIKey: YQSYDKKFVUUIST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[4-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2-(1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 7-fluoro-4-(4-isopropyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)quinoline
• 别名: 7-fluoro-4-[(4-isopropyl-1,4-diazepan-1-yl)carbonyl]-2-(1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• Acid pKa: 12.239153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28087428
• LogD (pH = 7.4): 1.4714949
• Log P: 2.5893168
• 摩尔折射率: 107.602 cm^3
• 极化性: 42.726254 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.36
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3