2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-(trimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 761943
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(c(nn(c1C)C)C)C(N1CCN(c2nc3c(o2)cccc3)CC1)C(=O)O
• Canonical SMILES: OC(=O)C(c1c(C)nn(c1C)C)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H23N5O3/c1-12-16(13(2)22(3)21-12)17(18(25)26)23-8-10-24(11-9-23)19-20-14-6-4-5-7-15(14)27-19/h4-7,17H,8-11H2,1-3H3,(H,25,26)
• InChIKey: LCFCHKDYWLJLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-(trimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: [4-(1,3-benzoxazol-2-yl)piperazin-1-yl](trimethylpyrazol-4-yl)acetic acid
• Synonyms: [4-(1,3-benzoxazol-2-yl)piperazin-1-yl](1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4739404
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.10812851
• LogD (pH = 7.4): -0.852095
• Log P: 0.14401147
• Molar Refractivity: 111.7622 cm^3
• Polarizability: 39.011086 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.59
• LOG S: -6.17
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4