[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](prop-2-en-1-yl)(prop-2-yn-1-yl)amine

• ChemBase ID: 384223
• Molecular Formular: C19H29N3O2S
• Molecular Mass: 363.51746
• Monoisotopic Mass: 363.19804818
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(CC#C)CC=C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(CC#C)CC=C
• InChI: InChI=1S/C19H29N3O2S/c1-4-7-13-22-18(15-21(11-5-2)12-6-3)14-20-19(22)25(23,24)16-17-9-8-10-17/h2,6,14,17H,3-4,7-13,15-16H2,1H3
• InChIKey: IBUHRWIVANVHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC Traditional name: [(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl](prop-2-en-1-yl)prop-2-yn-1-ylamine
• Synonyms: N-({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-N-2-propyn-1-yl-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0416806
• LogD (pH = 7.4): 3.1238208
• Log P: 3.1249754
• Molar Refractivity: 102.8831 cm^3
• Polarizability: 40.137714 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.07
• LOG S: -2.37
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 10