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

• ChemBase ID: 349305
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: n1nc2c(n1C)ccc(c2)CN1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C18H22N6O2/c1-22-17-5-3-13(9-16(17)19-21-22)11-23-7-2-8-24-15(12-23)10-14(20-24)4-6-18(25)26/h3,5,9-10H,2,4,6-8,11-12H2,1H3,(H,25,26)
• InChIKey: XAOPBRZCFXKOPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[(1-methyl-1,2,3-benzotriazol-5-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-{5-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8647373
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4005374
• LogD (pH = 7.4): -1.6238834
• Log P: -1.4041646
• Molar Refractivity: 119.5915 cm^3
• Polarizability: 37.888477 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.0
• LOG S: -5.16
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5