N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase ID: 470997
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(n2c(NC(=O)C3CC3)ccn2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)n1nccc1NC(=O)C1CC1)C
• InChI: InChI=1S/C20H30N6O/c1-4-25-15(3)18(14(2)23-25)13-24-11-8-17(9-12-24)26-19(7-10-21-26)22-20(27)16-5-6-16/h7,10,16-17H,4-6,8-9,11-13H2,1-3H3,(H,22,27)
• InChIKey: OKFDVSNWGYOVJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(2-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• Synonyms: N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.27
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 0.96

JChem

• Molar Refractivity: 129.9338 cm^3
• Polarizability: 40.2708 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.441418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3843086
• LogD (pH = 7.4): 0.3847
• Log P: 1.3747822