3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)urea

• ChemBase编号: 715870
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c12c(NC(=O)NCCCn3c(C4CC4)ccn3)cc(cc2CCC(=O)N1)F
• Canonical SMILES: O=C(Nc1cc(F)cc2c1NC(=O)CC2)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H22FN5O2/c20-14-10-13-4-5-17(26)24-18(13)15(11-14)23-19(27)21-7-1-9-25-16(6-8-22-25)12-2-3-12/h6,8,10-12H,1-5,7,9H2,(H,24,26)(H2,21,23,27)
• InChIKey: BZYNCHCQYJDCBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)urea
• IUPAC传统名: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)urea
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N'-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)urea

理论计算性质

JChem

• Acid pKa: 11.977624
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6997453
• LogD (pH = 7.4): 1.7000184
• Log P: 1.700033
• 摩尔折射率: 113.0396 cm^3
• 极化性: 36.868195 Å^3
• 极化表面积: 88.05 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: 3
• Log P: 2.93
• LOG S: -4.41
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6