4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-2-(1-ethyl-1H-pyrazol-4-yl)-6-fluoroquinoline

• ChemBase编号: 596227
• 分子式: C22H26FN5O
• 平均质量: 395.4731432
• 单一同位素质量: 395.2121387
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)CC)c1)ccc(c2)F)N1C(CN(CCC1)C)C
• Canonical SMILES: CCn1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N1CCCN(CC1C)C)F
• InChI: InChI=1S/C22H26FN5O/c1-4-27-14-16(12-24-27)21-11-19(18-10-17(23)6-7-20(18)25-21)22(29)28-9-5-8-26(3)13-15(28)2/h6-7,10-12,14-15H,4-5,8-9,13H2,1-3H3
• InChIKey: SZIYFPKAZLHISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-2-(1-ethyl-1H-pyrazol-4-yl)-6-fluoroquinoline
• IUPAC传统名: 4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-2-(1-ethylpyrazol-4-yl)-6-fluoroquinoline
• 别名: 4-[(2,4-dimethyl-1,4-diazepan-1-yl)carbonyl]-2-(1-ethyl-1H-pyrazol-4-yl)-6-fluoroquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.034454
• LogD (pH = 7.4): 1.8080192
• Log P: 2.712993
• 摩尔折射率: 122.818 cm^3
• 极化性: 44.4882 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.89
• LOG S: -4.55
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3