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

• ChemBase编号: 577017
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1c(C)c2c(n1C)c(C)ccc2
• InChI: InChI=1S/C22H26N4O3/c1-14-6-4-7-18-15(2)21(24(3)20(14)18)22(29)25-10-5-11-26-17(13-25)12-16(23-26)8-9-19(27)28/h4,6-7,12H,5,8-11,13H2,1-3H3,(H,27,28)
• InChIKey: CEPSCCWIXAKQMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1,3,7-trimethyl-1H-indole-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(1,3,7-trimethylindole-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]-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: 4.011723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9563453
• LogD (pH = 7.4): -0.6965083
• Log P: 2.4575222
• 摩尔折射率: 122.6476 cm^3
• 极化性: 42.729595 Å^3
• 极化表面积: 80.36 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: 0.85
• LOG S: -2.8
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4