N-ethyl-1-({4-[(6-methylpyridazin-3-yl)carbamoyl]phenyl}methyl)pyrrolidine-3-carboxamide

• ChemBase ID: 520069
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C(=O)(Nc1nnc(cc1)C)c1ccc(CN2CC(C(=O)NCC)CC2)cc1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1ccc(cc1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C20H25N5O2/c1-3-21-19(26)17-10-11-25(13-17)12-15-5-7-16(8-6-15)20(27)22-18-9-4-14(2)23-24-18/h4-9,17H,3,10-13H2,1-2H3,(H,21,26)(H,22,24,27)
• InChIKey: WADPLUQTKWWGDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-({4-[(6-methylpyridazin-3-yl)carbamoyl]phenyl}methyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-({4-[(6-methylpyridazin-3-yl)carbamoyl]phenyl}methyl)pyrrolidine-3-carboxamide
• Synonyms: N-ethyl-1-(4-{[(6-methylpyridazin-3-yl)amino]carbonyl}benzyl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.169027
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.036271
• LogD (pH = 7.4): -0.38612604
• Log P: 1.0929036
• Molar Refractivity: 107.84 cm^3
• Polarizability: 39.658577 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.19
• LOG S: -2.9
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6