(cyclohex-3-en-1-ylmethyl)({[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl})methylamine

• ChemBase ID: 708571
• Molecular Formular: C22H32N4OS
• Molecular Mass: 400.58068
• Monoisotopic Mass: 400.22968266
• SMILES: n1(c(nnc1SCC(C)C)CN(CC1CC=CCC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCC(C)C)CN(CC1CCC=CC1)C
• InChI: InChI=1S/C22H32N4OS/c1-17(2)16-28-22-24-23-21(15-25(3)14-18-9-6-5-7-10-18)26(22)19-11-8-12-20(13-19)27-4/h5-6,8,11-13,17-18H,7,9-10,14-16H2,1-4H3
• InChIKey: JNSWCLONXWMBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclohex-3-en-1-ylmethyl)({[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl})methylamine
• IUPAC Traditional name: (cyclohex-3-en-1-ylmethyl)({[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl]methyl})methylamine
• Synonyms: (3-cyclohexen-1-ylmethyl){[5-(isobutylthio)-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7005174
• LogD (pH = 7.4): 4.3922844
• Log P: 4.8382044
• Molar Refractivity: 131.4427 cm^3
• Polarizability: 46.63931 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.65
• LOG S: -4.99
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7