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

• ChemBase ID: 671567
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1n(c(c(c1C)CCNC(=O)c1cc(C2CNCC2)ccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1cccc(c1)C1CCNC1)C
• InChI: InChI=1S/C20H28N4O/c1-4-24-15(3)19(14(2)23-24)9-11-22-20(25)17-7-5-6-16(12-17)18-8-10-21-13-18/h5-7,12,18,21H,4,8-11,13H2,1-3H3,(H,22,25)
• InChIKey: XFOZTULRGSVJJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.008137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3263713
• LogD (pH = 7.4): -1.124644
• Log P: 1.9147459
• Molar Refractivity: 113.5369 cm^3
• Polarizability: 38.45415 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.72
• LOG S: -3.15
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6