2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 562142
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)Cn1nc(cc1N)C
• InChI: InChI=1S/C20H25N7O/c1-15-11-18(21)27(24-15)14-19(28)25-9-2-3-17(13-25)20-23-8-10-26(20)12-16-4-6-22-7-5-16/h4-8,10-11,17H,2-3,9,12-14,21H2,1H3
• InChIKey: KJNDRCDYNWQXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(5-amino-3-methylpyrazol-1-yl)-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 3-methyl-1-(2-oxo-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8665912
• LogD (pH = 7.4): 0.039938785
• Log P: 0.07191502
• Molar Refractivity: 117.5969 cm^3
• Polarizability: 40.276714 Å^3
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -2.1
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 5