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

• ChemBase编号: 859275
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1cc3[nH]ccc3cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H20N4O3/c24-18(25)5-4-15-11-16-12-22(8-1-9-23(16)21-15)19(26)14-3-2-13-6-7-20-17(13)10-14/h2-3,6-7,10-11,20H,1,4-5,8-9,12H2,(H,24,25)
• InChIKey: ZTBNXFBZKVVEFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-indole-6-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(1H-indole-6-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(1H-indol-6-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: 3.9066412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3160023
• LogD (pH = 7.4): -1.9250951
• Log P: 1.2870022
• 摩尔折射率: 107.791 cm^3
• 极化性: 37.439194 Å^3
• 极化表面积: 91.22 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: 2
• Log P: -0.09
• LOG S: -3.0
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4