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

• ChemBase编号: 753687
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C19H23N3O3S/c23-18(24)7-6-13-10-14-11-21(8-3-9-22(14)20-13)19(25)16-12-26-17-5-2-1-4-15(16)17/h10,12H,1-9,11H2,(H,23,24)
• InChIKey: QRCMGGPGZAOLLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-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: 3.872717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9173758
• LogD (pH = 7.4): -0.67612076
• Log P: 2.5533757
• 摩尔折射率: 111.2306 cm^3
• 极化性: 37.440254 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: 1.78
• LOG S: -3.44
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4