N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(piperidin-3-yl)benzamide

• ChemBase ID: 464121
• Molecular Formular: C19H25ClN4O
• Molecular Mass: 360.881
• Monoisotopic Mass: 360.17168912
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C19H25ClN4O/c1-13-18(20)14(2)24(23-13)10-9-22-19(25)16-6-3-5-15(11-16)17-7-4-8-21-12-17/h3,5-6,11,17,21H,4,7-10,12H2,1-2H3,(H,22,25)
• InChIKey: VUIJCWUDKRJTSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-(piperidin-3-yl)benzamide
• Synonyms: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991677
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8215456
• LogD (pH = 7.4): -0.07882346
• Log P: 2.395138
• Molar Refractivity: 112.9155 cm^3
• Polarizability: 38.596653 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.32
• LOG S: -4.67
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5