N-(3-methylcinnolin-5-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 770403
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Nc1c2c(nnc(c2)C)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C20H24N6O/c1-15-14-17-18(7-4-8-19(17)24-23-15)22-20(27)26-12-3-2-6-16(26)9-13-25-11-5-10-21-25/h4-5,7-8,10-11,14,16H,2-3,6,9,12-13H2,1H3,(H,22,27)
• InChIKey: YMXAVCUNYYVDQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylcinnolin-5-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-methylcinnolin-5-yl)-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(3-methylcinnolin-5-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -2.95
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.8306698
• LogD (pH = 7.4): 1.8336502
• Log P: 1.8336915
• Molar Refractivity: 117.4372 cm^3
• Polarizability: 40.560318 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.517075
• H Acceptors: 4