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

• ChemBase ID: 363839
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(c(n(nc1C)CC)C)CN1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCn2c(C1)cc(n2)CCC(=O)O)C
• InChI: InChI=1S/C18H27N5O2/c1-4-22-14(3)17(13(2)19-22)12-21-8-5-9-23-16(11-21)10-15(20-23)6-7-18(24)25/h10H,4-9,11-12H2,1-3H3,(H,24,25)
• InChIKey: YIGUSHSBYNVDDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.984532
• Log P: -1.738875
• Molar Refractivity: 119.7686 cm^3
• Polarizability: 36.63744 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.8932126
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7341307

供应商提供(Chembridge)

• Log P: 0.56
• LOG S: -4.27
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1