1'-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 495341
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)C1CC1)nc[nH]2
• InChI: InChI=1S/C20H28N6O/c1-2-8-26-9-5-15-18(22-13-21-15)20(26)6-10-25(11-7-20)19(27)17-12-16(23-24-17)14-3-4-14/h12-14H,2-11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: VEYRWXBBOYWSBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3080301
• LogD (pH = 7.4): 0.23892441
• Log P: 0.8363195
• Molar Refractivity: 105.5916 cm^3
• Polarizability: 39.5147 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.62
• LOG S: -2.42
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 4