3-(5-{2-[3-(methylsulfanyl)phenyl]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

• ChemBase编号: 753913
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)Cc1cc(SC)ccc1)C2
• Canonical SMILES: CSc1cccc(c1)CC(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C19H23N3O3S/c1-26-17-5-2-4-14(10-17)11-18(23)21-8-3-9-22-16(13-21)12-15(20-22)6-7-19(24)25/h2,4-5,10,12H,3,6-9,11,13H2,1H3,(H,24,25)
• InChIKey: KPAPGUNMTUXNTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{2-[3-(methylsulfanyl)phenyl]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{2-[3-(methylsulfanyl)phenyl]acetyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-(5-{[3-(methylthio)phenyl]acetyl}-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: 3.94146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22742748
• LogD (pH = 7.4): -1.3969291
• Log P: 1.7966228
• 摩尔折射率: 113.5148 cm^3
• 极化性: 39.188488 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: 1.49
• LOG S: -3.19
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6