4-methoxy-2-{[methyl({[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol

• ChemBase ID: 469181
• Molecular Formular: C23H29N5O3S
• Molecular Mass: 455.57306
• Monoisotopic Mass: 455.19911081
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1c(ccc(c1)OC)O)C)CC1OCCC1
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)C)O
• InChI: InChI=1S/C23H29N5O3S/c1-27(13-17-12-19(30-2)8-9-21(17)29)15-22-25-26-23(28(22)14-20-7-5-11-31-20)32-16-18-6-3-4-10-24-18/h3-4,6,8-10,12,20,29H,5,7,11,13-16H2,1-2H3
• InChIKey: RSKSRJKEEPIINJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-{[methyl({[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol
• IUPAC Traditional name: 4-methoxy-2-{[methyl({[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol
• Synonyms: 4-methoxy-2-[(methyl{[5-[(2-pyridinylmethyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amino)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.140228
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3470612
• LogD (pH = 7.4): 2.3438518
• Log P: 2.4037948
• Molar Refractivity: 127.6201 cm^3
• Polarizability: 48.73095 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.27
• LOG S: -4.32
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 9