7-methyl-3-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 617881
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C19H25N5O3/c1-13-4-5-16(27-13)14-12-15(22-21-14)17(25)24-10-6-19(7-11-24)18(26)20-8-3-9-23(19)2/h4-5,12H,3,6-11H2,1-2H3,(H,20,26)(H,21,22)
• InChIKey: DMMHQSIPSMYKIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 7-methyl-3-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 7-methyl-3-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.715447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3928115
• LogD (pH = 7.4): -0.69863975
• Log P: -0.4456738
• Molar Refractivity: 101.9903 cm^3
• Polarizability: 39.277214 Å^3
• Polar Surface Area: 94.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.51
• LOG S: -2.78
• Polar Surface Area: 94.47 Å^2
• Rotatable Bonds: 2