N,N-dimethyl-4-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)piperazine-1-carboxamide

• ChemBase ID: 828959
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1(ncc(c1)CN1CCN(C(=O)N(C)C)CC1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cnn(c1)c1ccc(cc1)C(C)C)N(C)C
• InChI: InChI=1S/C20H29N5O/c1-16(2)18-5-7-19(8-6-18)25-15-17(13-21-25)14-23-9-11-24(12-10-23)20(26)22(3)4/h5-8,13,15-16H,9-12,14H2,1-4H3
• InChIKey: IMPDBAQWYAALCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-{[1-(4-isopropylphenyl)pyrazol-4-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• Synonyms: 4-{[1-(4-isopropylphenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6652707
• LogD (pH = 7.4): 2.407454
• Log P: 2.4332907
• Molar Refractivity: 105.9446 cm^3
• Polarizability: 40.72582 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -4.23
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4