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

• ChemBase ID: 551920
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1(nc(cc1C)C)C1CN(c2c3Cc4c(OCc3ncn2)cccc4)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H23N5O/c1-14-9-15(2)26(24-14)17-7-8-25(11-17)21-18-10-16-5-3-4-6-20(16)27-12-19(18)22-13-23-21/h3-6,9,13,17H,7-8,10-12H2,1-2H3
• InChIKey: XXWWZYDNQWROEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.018861
• LogD (pH = 7.4): 3.0276601
• Log P: 3.0277731
• Molar Refractivity: 116.9974 cm^3
• Polarizability: 39.299145 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.59
• LOG S: -5.16
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 2