3-[5-(5-acetylthiophene-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase编号: 711684
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1sc(cc1)C(=O)C)C2
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C17H19N3O4S/c1-11(21)14-4-5-15(25-14)17(24)19-7-2-8-20-13(10-19)9-12(18-20)3-6-16(22)23/h4-5,9H,2-3,6-8,10H2,1H3,(H,22,23)
• InChIKey: XYQFHTJTVIDFKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-acetylthiophene-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(5-acetylthiophene-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(5-acetyl-2-thienyl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.806102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90971327
• LogD (pH = 7.4): -2.4705245
• Log P: 0.79120857
• 摩尔折射率: 103.7813 cm^3
• 极化性: 34.7841 Å^3
• 极化表面积: 92.5 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.08
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5