5-cyclopropanecarbonyl-1'-(trimethyl-1H-pyrazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 510542
• Molecular Formular: C21H28N6O2
• Molecular Mass: 396.48602
• Monoisotopic Mass: 396.22737417
• SMILES: c1(c(nn(c1C)C)C)C(=O)N1CCC2(N(C(=O)C3CC3)CCc3c2nc[nH]3)CC1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1c(C)nn(c1C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H28N6O2/c1-13-17(14(2)25(3)24-13)20(29)26-10-7-21(8-11-26)18-16(22-12-23-18)6-9-27(21)19(28)15-4-5-15/h12,15H,4-11H2,1-3H3,(H,22,23)
• InChIKey: FUPOQLCIGJKOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-(trimethyl-1H-pyrazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-(trimethylpyrazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7447034
• LogD (pH = 7.4): -0.30176362
• Log P: -0.28966323
• Molar Refractivity: 121.0784 cm^3
• Polarizability: 40.989937 Å^3
• Polar Surface Area: 87.12 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: -0.19
• LOG S: -3.24
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 2