N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 523862
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(nn(c(c1)C)C)C(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1nn(c(c1)C)C)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O/c1-14-10-19(22-23(14)2)20(25)21-17-8-5-9-24(13-17)18-11-15-6-3-4-7-16(15)12-18/h3-4,6-7,10,17-18H,5,8-9,11-13H2,1-2H3,(H,21,25)
• InChIKey: UQUAHBYWDBWTJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-1,5-dimethylpyrazole-3-carboxamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.98
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.55

JChem

• Molar Refractivity: 111.2919 cm^3
• Polarizability: 37.741093 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.349709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1728606
• LogD (pH = 7.4): 1.5866063
• Log P: 2.6578329