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

• ChemBase编号: 529316
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C20H23N5O3/c1-13-4-6-17-16(10-13)19(22-23(17)2)20(28)24-8-3-9-25-15(12-24)11-14(21-25)5-7-18(26)27/h4,6,10-11H,3,5,7-9,12H2,1-2H3,(H,26,27)
• InChIKey: YCKYBCUYICTWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1,5-dimethyl-1H-indazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(1,5-dimethylindazole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(1,5-dimethyl-1H-indazol-3-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: 3.8207033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15244356
• LogD (pH = 7.4): -1.720643
• Log P: 1.5342499
• 摩尔折射率: 126.6048 cm^3
• 极化性: 40.09371 Å^3
• 极化表面积: 93.25 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: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.25
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4