N-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine

• ChemBase ID: 456426
• Molecular Formular: C22H33N3O3S
• Molecular Mass: 419.58072
• Monoisotopic Mass: 419.22426293
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(C1CCCCC1)CC#C)CC1OCCC1
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C22H33N3O3S/c1-2-12-24(19-7-4-3-5-8-19)15-20-14-23-22(29(26,27)17-18-10-11-18)25(20)16-21-9-6-13-28-21/h1,14,18-19,21H,3-13,15-17H2
• InChIKey: FOWLVIOURJCKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC Traditional name: N-{[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine
• Synonyms: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-ylcyclohexanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0029945
• LogD (pH = 7.4): 2.8118424
• Log P: 2.8431175
• Molar Refractivity: 114.5147 cm^3
• Polarizability: 45.151352 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.43
• LOG S: -2.72
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 10