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

• ChemBase编号: 568321
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C17H21N3O3S/c1-2-15-8-12(11-24-15)17(23)19-6-3-7-20-14(10-19)9-13(18-20)4-5-16(21)22/h8-9,11H,2-7,10H2,1H3,(H,21,22)
• InChIKey: NPKODVYVBOCUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-ethylthiophene-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(5-ethylthiophene-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(5-ethyl-3-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: 3.8785152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42875654
• LogD (pH = 7.4): -1.1674571
• Log P: 2.0591116
• 摩尔折射率: 103.3906 cm^3
• 极化性: 34.574745 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.66
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5