1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase ID: 475244
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CCc2nn3c(c2)CNCC3)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H26N6O/c1-13-9-14(2)24(20-13)16-5-7-22(12-16)18(25)4-3-15-10-17-11-19-6-8-23(17)21-15/h9-10,16,19H,3-8,11-12H2,1-2H3
• InChIKey: ZKEPAYVCJSZBOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC Traditional name: 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• Synonyms: 2-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-3-oxopropyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3018146
• LogD (pH = 7.4): -0.6252604
• Log P: -0.1867124
• Molar Refractivity: 118.5185 cm^3
• Polarizability: 36.681274 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.01
• LOG S: -3.02
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4