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

• ChemBase ID: 502277
• Molecular Formular: C16H26N4O4S
• Molecular Mass: 370.46704
• Monoisotopic Mass: 370.16747633
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CCC(=O)O)CCC1)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C16H26N4O4S/c1-13-5-9-18(10-6-13)25(23,24)19-7-2-8-20-15(12-19)11-14(17-20)3-4-16(21)22/h11,13H,2-10,12H2,1H3,(H,21,22)
• InChIKey: UJLRYKJKVALMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5928574
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9514545
• LogD (pH = 7.4): -3.3901916
• Log P: -0.042212415
• Molar Refractivity: 104.8937 cm^3
• Polarizability: 37.054363 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.63
• LOG S: -2.28
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3