7-(2-oxoimidazolidin-1-yl)-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 423654
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(sc(c2n[nH]cc2)cc1)C1c2c(NC(=O)C1)cc(N1C(=O)NCC1)cc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccc(s1)c1n[nH]cc1)N1CCNC1=O
• InChI: InChI=1S/C19H17N5O2S/c25-18-10-13(16-3-4-17(27-16)14-5-6-21-23-14)12-2-1-11(9-15(12)22-18)24-8-7-20-19(24)26/h1-6,9,13H,7-8,10H2,(H,20,26)(H,21,23)(H,22,25)
• InChIKey: FDPHRKPZKUIPSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-oxoimidazolidin-1-yl)-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-(2-oxoimidazolidin-1-yl)-4-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-(2-oxoimidazolidin-1-yl)-4-[5-(1H-pyrazol-3-yl)-2-thienyl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.440481
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0046344
• LogD (pH = 7.4): 2.0046701
• Log P: 2.004671
• 摩尔折射率: 103.6154 cm^3
• 极化性: 39.47208 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 1.51
• LOG S: -3.25
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3