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

• ChemBase编号: 451968
• 分子式: C15H16ClN3O3S
• 平均质量: 353.82384
• 单一同位素质量: 353.06009007
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1sc(cc1)Cl)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C15H16ClN3O3S/c16-13-4-3-12(23-13)15(22)18-6-1-7-19-11(9-18)8-10(17-19)2-5-14(20)21/h3-4,8H,1-2,5-7,9H2,(H,20,21)
• InChIKey: YAUZVYQJBXLYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-chlorothiophene-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-chlorothiophene-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(5-chloro-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: 3.8235226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18723494
• LogD (pH = 7.4): -1.3823864
• Log P: 1.8711623
• 摩尔折射率: 97.5591 cm^3
• 极化性: 32.99871 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.75
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4