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 ID: 529316
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 3-[5-(1,5-dimethylindazole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• Synonyms: 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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8207033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15244356
• LogD (pH = 7.4): -1.720643
• Log P: 1.5342499
• Molar Refractivity: 126.6048 cm^3
• Polarizability: 40.09371 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.05
• LOG S: -3.25
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4