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

• ChemBase编号: 499558
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1sc(cc1)SCC)C2
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C17H21N3O3S2/c1-2-24-16-7-5-14(25-16)17(23)19-8-3-9-20-13(11-19)10-12(18-20)4-6-15(21)22/h5,7,10H,2-4,6,8-9,11H2,1H3,(H,21,22)
• InChIKey: UMTPDZJJTAAVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[5-(ethylsulfanyl)thiophene-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-(ethylsulfanyl)thiophene-2-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-(5-{[5-(ethylthio)-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: 3.8307009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47143728
• LogD (pH = 7.4): -1.1017607
• Log P: 2.1483648
• 摩尔折射率: 110.311 cm^3
• 极化性: 37.723537 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.42
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6