N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 859528
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C20H23N5O/c1-14-21-11-13-25(14)12-10-17(15-6-3-2-4-7-15)22-20(26)19-16-8-5-9-18(16)23-24-19/h2-4,6-7,11,13,17H,5,8-10,12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: KJKLNWBDOVYPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.013898
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3707037
• LogD (pH = 7.4): 2.1386547
• Log P: 2.3835673
• Molar Refractivity: 101.7906 cm^3
• Polarizability: 37.90656 Å^3
• Polar Surface Area: 75.6 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: 1.8
• LOG S: -3.29
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6