3-{5-[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 540633
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)CN2Cc3n(nc(c3)CCC(=O)O)CCC2)C(Cc2c1cccc2)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)CC(=O)N1C(C)Cc2c1cccc2
• InChI: InChI=1S/C21H26N4O3/c1-15-11-16-5-2-3-6-19(16)25(15)20(26)14-23-9-4-10-24-18(13-23)12-17(22-24)7-8-21(27)28/h2-3,5-6,12,15H,4,7-11,13-14H2,1H3,(H,27,28)
• InChIKey: DCNPHCPYHDFLAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-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: 3.9093342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0201273
• LogD (pH = 7.4): -1.7929544
• Log P: -1.010396
• 摩尔折射率: 116.969 cm^3
• 极化性: 40.53212 Å^3
• 极化表面积: 78.67 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.72
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5