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

• ChemBase ID: 504954
• Molecular Formular: C15H21N5O4S
• Molecular Mass: 367.42334
• Monoisotopic Mass: 367.13142518
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C15H21N5O4S/c1-2-18-11-14(9-16-18)25(23,24)19-6-3-7-20-13(10-19)8-12(17-20)4-5-15(21)22/h8-9,11H,2-7,10H2,1H3,(H,21,22)
• InChIKey: ICNLDULXVOCEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4730976
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2984588
• LogD (pH = 7.4): -3.657651
• Log P: -0.41887492
• Molar Refractivity: 113.436 cm^3
• Polarizability: 35.24569 Å^3
• Polar Surface Area: 110.32 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: -0.08
• LOG S: -2.73
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 5