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

• ChemBase ID: 767973
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)Cc1nc(sc1)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C16H20N4O3S/c1-11-17-13(10-24-11)8-15(21)19-5-2-6-20-14(9-19)7-12(18-20)3-4-16(22)23/h7,10H,2-6,8-9H2,1H3,(H,22,23)
• InChIKey: VCPIRJOOFUGFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9893737
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2335819
• LogD (pH = 7.4): -2.8569884
• Log P: -0.019771036
• Molar Refractivity: 100.033 cm^3
• Polarizability: 33.935326 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.11
• LOG S: -2.96
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5