N-[1-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase ID: 677954
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: C1(C2(C1)CCCCC2)C(=O)N1CCC(n2c(NC(=O)C3CC3)ccn2)CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)C1CC21CCCCC2
• InChI: InChI=1S/C21H30N4O2/c26-19(15-4-5-15)23-18-6-11-22-25(18)16-7-12-24(13-8-16)20(27)17-14-21(17)9-2-1-3-10-21/h6,11,15-17H,1-5,7-10,12-14H2,(H,23,26)
• InChIKey: ZGQSDVAINTYUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[2-(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)pyrazol-3-yl]cyclopropanecarboxamide
• Synonyms: N-{1-[1-(spiro[2.5]oct-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9983699
• LogD (pH = 7.4): 1.9984452
• Log P: 1.9984465
• Molar Refractivity: 114.6229 cm^3
• Polarizability: 39.790054 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -5.55
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4