7-fluoro-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1-(pyridin-4-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 627099
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CN(CCn1nccc1)C)Cc1ccncc1
• Canonical SMILES: CN(Cc1cc2ccc(cc2n(c1=O)Cc1ccncc1)F)CCn1cccn1
• InChI: InChI=1S/C22H22FN5O/c1-26(11-12-27-10-2-7-25-27)16-19-13-18-3-4-20(23)14-21(18)28(22(19)29)15-17-5-8-24-9-6-17/h2-10,13-14H,11-12,15-16H2,1H3
• InChIKey: XAZYCEVNXZSMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1-(pyridin-4-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-({methyl[2-(pyrazol-1-yl)ethyl]amino}methyl)-1-(pyridin-4-ylmethyl)quinolin-2-one
• 别名: 7-fluoro-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1-(4-pyridinylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5220937
• LogD (pH = 7.4): 1.3586409
• Log P: 2.163818
• 摩尔折射率: 121.9182 cm^3
• 极化性: 41.552788 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.7
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7