2-{4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-1,3-benzoxazole

• ChemBase ID: 550623
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCN(c2nc3c(o2)cccc3)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)c1nc2c(o1)cccc2)C(C)C
• InChI: InChI=1S/C20H25N5O2/c1-4-25-17(13-16(22-25)14(2)3)19(26)23-9-11-24(12-10-23)20-21-15-7-5-6-8-18(15)27-20/h5-8,13-14H,4,9-12H2,1-3H3
• InChIKey: GXMKLATUWZLCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-1,3-benzoxazole
• IUPAC Traditional name: 2-[4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperazin-1-yl]-1,3-benzoxazole
• Synonyms: 2-{4-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1198368
• LogD (pH = 7.4): 3.119908
• Log P: 3.119909
• Molar Refractivity: 114.9392 cm^3
• Polarizability: 39.885536 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.72
• LOG S: -3.35
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4