N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 829942
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: C1(=O)N(CCNC(=O)c2cc(Cn3nccc3)ccc2)CCN1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C16H19N5O2/c22-15(17-6-9-20-10-7-18-16(20)23)14-4-1-3-13(11-14)12-21-8-2-5-19-21/h1-5,8,11H,6-7,9-10,12H2,(H,17,22)(H,18,23)
• InChIKey: FCWJQXVSEDAEBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[2-(2-oxo-1-imidazolidinyl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.562226
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16391636
• LogD (pH = 7.4): 0.16403799
• Log P: 0.1640398
• Molar Refractivity: 97.4438 cm^3
• Polarizability: 32.17674 Å^3
• Polar Surface Area: 79.26 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: 0.1
• LOG S: -2.88
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6