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

• ChemBase编号: 396888
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNCc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1cc2ccc(cc2[nH]c1=O)F)C
• InChI: InChI=1S/C18H19FN4O/c1-3-6-23-11-15(12(2)22-23)10-20-9-14-7-13-4-5-16(19)8-17(13)21-18(14)24/h3-5,7-8,11,20H,1,6,9-10H2,2H3,(H,21,24)
• InChIKey: SQTBPTMZHHKJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-[({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-[({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)methyl]-1H-quinolin-2-one
• 别名: 3-({[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.098471
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.13724625
• LogD (pH = 7.4): 1.5862343
• Log P: 2.1952753
• 摩尔折射率: 105.3297 cm^3
• 极化性: 34.459103 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 0.74
• LOG S: -2.21
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6