5-methyl-1'-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 322033
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1oc(cc1)Cn1nccc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1ccc(o1)Cn1cccn1)nc[nH]2
• InChI: InChI=1S/C20H24N6O2/c1-24-10-5-16-18(22-14-21-16)20(24)6-11-25(12-7-20)19(27)17-4-3-15(28-17)13-26-9-2-8-23-26/h2-4,8-9,14H,5-7,10-13H2,1H3,(H,21,22)
• InChIKey: OXYGVMNDOGSLTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1'-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-methyl-1'-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-methyl-1'-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5878897
• LogD (pH = 7.4): -0.22365423
• Log P: 0.07743561
• Molar Refractivity: 116.5478 cm^3
• Polarizability: 39.35792 Å^3
• Polar Surface Area: 83.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.14
• LOG S: -3.4
• Polar Surface Area: 83.19 Å^2
• Rotatable Bonds: 3