4-chloro-1-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 733301
• Molecular Formular: C19H25ClN4O
• Molecular Mass: 360.881
• Monoisotopic Mass: 360.17168912
• SMILES: c1(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)n(ncc1Cl)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1c(Cl)cnn1C)CCc1ccccc1
• InChI: InChI=1S/C19H25ClN4O/c1-22-11-9-16(10-12-22)24(13-8-15-6-4-3-5-7-15)19(25)18-17(20)14-21-23(18)2/h3-7,14,16H,8-13H2,1-2H3
• InChIKey: LFTBKKSYBZGWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-chloro-2-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyrazole-3-carboxamide
• Synonyms: 4-chloro-1-methyl-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5564024
• LogD (pH = 7.4): 1.2048047
• Log P: 2.2630847
• Molar Refractivity: 113.3342 cm^3
• Polarizability: 38.7764 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.43
• LOG S: -3.91
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5