N-[1-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-(furan-2-carbonyl)piperidin-4-amine

• ChemBase ID: 535361
• Molecular Formular: C18H25ClN4O2
• Molecular Mass: 364.8697
• Monoisotopic Mass: 364.16660374
• SMILES: n1(nc(c(c1C)Cl)C)CC(NC1CCN(C(=O)c2occc2)CC1)C
• Canonical SMILES: CC(Cn1nc(c(c1C)Cl)C)NC1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C18H25ClN4O2/c1-12(11-23-14(3)17(19)13(2)21-23)20-15-6-8-22(9-7-15)18(24)16-5-4-10-25-16/h4-5,10,12,15,20H,6-9,11H2,1-3H3
• InChIKey: ROSGGFQAIXEKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-(furan-2-carbonyl)piperidin-4-amine
• IUPAC Traditional name: N-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-yl]-1-(furan-2-carbonyl)piperidin-4-amine
• Synonyms: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1-(2-furoyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6587498
• LogD (pH = 7.4): -0.89859414
• Log P: 1.5563751
• Molar Refractivity: 109.4343 cm^3
• Polarizability: 37.350986 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -4.18
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5