{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase ID: 716959
• Molecular Formular: C21H28N6O2S
• Molecular Mass: 428.55102
• Monoisotopic Mass: 428.19944517
• SMILES: n1(c(nnc1SC)CN(Cc1c(n[nH]c1)c1ccc(cc1)OC)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1c[nH]nc1c1ccc(cc1)OC)C
• InChI: InChI=1S/C21H28N6O2S/c1-26(12-16-11-22-24-20(16)15-6-8-17(28-2)9-7-15)14-19-23-25-21(30-3)27(19)13-18-5-4-10-29-18/h6-9,11,18H,4-5,10,12-14H2,1-3H3,(H,22,24)
• InChIKey: CRIFNTRJIJSMHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC Traditional name: {[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• Synonyms: 1-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527572
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.922386
• LogD (pH = 7.4): 2.735986
• Log P: 2.7676811
• Molar Refractivity: 122.0097 cm^3
• Polarizability: 47.175564 Å^3
• Polar Surface Area: 81.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.7
• LOG S: -3.42
• Polar Surface Area: 81.09 Å^2
• Rotatable Bonds: 7