5-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 397745
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC(N(CCN(C)C)C)CCC1
• Canonical SMILES: CN(CCN(C1CCCN(C1)C(=O)c1[nH]n(c(=O)c1)c1ccccc1)C)C
• InChI: InChI=1S/C20H29N5O2/c1-22(2)12-13-23(3)17-10-7-11-24(15-17)20(27)18-14-19(26)25(21-18)16-8-5-4-6-9-16/h4-6,8-9,14,17,21H,7,10-13,15H2,1-3H3
• InChIKey: UINVCDSOCPVAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)-2-phenyl-1H-pyrazol-3-one
• Synonyms: 5-({3-[[2-(dimethylamino)ethyl](methyl)amino]-1-piperidinyl}carbonyl)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.816062
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1103984
• LogD (pH = 7.4): -0.7766647
• Log P: -0.7890859
• Molar Refractivity: 118.4862 cm^3
• Polarizability: 41.002365 Å^3
• Polar Surface Area: 59.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -2.49
• Polar Surface Area: 64.58 Å^2
• Rotatable Bonds: 6