3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 530492
• 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)CN(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2[nH]c1=O)F)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C18H19FN4O/c1-23(10-15-8-17(22-21-15)11-2-3-11)9-13-6-12-4-5-14(19)7-16(12)20-18(13)24/h4-8,11H,2-3,9-10H2,1H3,(H,20,24)(H,21,22)
• InChIKey: KIKSOAZPZAPDNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-7-fluoro-1H-quinolin-2-one
• 别名: 3-{[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]methyl}-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.053247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0093244
• LogD (pH = 7.4): 2.2059333
• Log P: 2.2968297
• 摩尔折射率: 93.4751 cm^3
• 极化性: 33.983063 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.2
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 5