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

• ChemBase编号: 631412
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C22H26N4O3/c1-16-13-17-5-2-3-6-20(17)25(16)12-9-21(27)24-10-4-11-26-19(15-24)14-18(23-26)7-8-22(28)29/h2-3,5-6,13-14H,4,7-12,15H2,1H3,(H,28,29)
• InChIKey: LUNKJSQXKAZJIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3-(2-methyl-1H-indol-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[3-(2-methylindol-1-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[3-(2-methyl-1H-indol-1-yl)propanoyl]-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: 3.9414604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19845721
• LogD (pH = 7.4): -1.4258993
• Log P: 1.7676528
• 摩尔折射率: 121.3652 cm^3
• 极化性: 43.09222 Å^3
• 极化表面积: 80.36 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: 2.21
• LOG S: -3.96
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 6