N-{2-oxo-4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1,2,3,4-tetrahydroquinolin-7-yl}methanesulfonamide

• ChemBase编号: 573670
• 分子式: C17H16N4O4S
• 平均质量: 372.39834
• 单一同位素质量: 372.08922601
• SMILES: S(=O)(=O)(Nc1cc2NC(=O)CC(c3oc(c4n[nH]cc4)cc3)c2cc1)C
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccc(o1)c1n[nH]cc1)NS(=O)(=O)C
• InChI: InChI=1S/C17H16N4O4S/c1-26(23,24)21-10-2-3-11-12(9-17(22)19-14(11)8-10)15-4-5-16(25-15)13-6-7-18-20-13/h2-8,12,21H,9H2,1H3,(H,18,20)(H,19,22)
• InChIKey: RDNZNHVMWQQHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-oxo-4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1,2,3,4-tetrahydroquinolin-7-yl}methanesulfonamide
• IUPAC传统名: N-{2-oxo-4-[5-(1H-pyrazol-3-yl)furan-2-yl]-3,4-dihydro-1H-quinolin-7-yl}methanesulfonamide
• 别名: N-{2-oxo-4-[5-(1H-pyrazol-3-yl)-2-furyl]-1,2,3,4-tetrahydroquinolin-7-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.465331
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5500825
• LogD (pH = 7.4): 0.5468401
• Log P: 0.55013484
• 摩尔折射率: 96.3097 cm^3
• 极化性: 37.722397 Å^3
• 极化表面积: 117.09 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: 5
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.98
• 极化表面积: 117.09 Å^2
• 可自由旋转的化学键: 3