4-[4-(1H-pyrazol-3-yl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase ID: 764065
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c12c(N3CCC(c4n[nH]cc4)CC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: [nH]1ccc(n1)C1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H21N5O/c1-2-4-19-15(3-1)11-16-18(12-26-19)21-13-22-20(16)25-9-6-14(7-10-25)17-5-8-23-24-17/h1-5,8,13-14H,6-7,9-12H2,(H,23,24)
• InChIKey: ZSKYAMNQFCATTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1H-pyrazol-3-yl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC Traditional name: 4-[4-(1H-pyrazol-3-yl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• Synonyms: 4-[4-(1H-pyrazol-3-yl)piperidin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.139499
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2170827
• LogD (pH = 7.4): 3.2242234
• Log P: 3.2243152
• Molar Refractivity: 101.7723 cm^3
• Polarizability: 37.617153 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -4.95
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2