3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}benzamide

• ChemBase ID: 527042
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(c2c(nn1C)CCC2)NC(=O)c1cc(CN(Cc2ncc[nH]2)C)ccc1
• Canonical SMILES: CN(Cc1[nH]ccn1)Cc1cccc(c1)C(=O)Nc1n(C)nc2c1CCC2
• InChI: InChI=1S/C20H24N6O/c1-25(13-18-21-9-10-22-18)12-14-5-3-6-15(11-14)20(27)23-19-16-7-4-8-17(16)24-26(19)2/h3,5-6,9-11H,4,7-8,12-13H2,1-2H3,(H,21,22)(H,23,27)
• InChIKey: YNRQBNDVRWAHHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}benzamide
• IUPAC Traditional name: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-N-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}benzamide
• Synonyms: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-N-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.605898
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2223005
• LogD (pH = 7.4): 2.0383096
• Log P: 2.0844495
• Molar Refractivity: 117.6427 cm^3
• Polarizability: 39.59919 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -3.44
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6