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

• ChemBase ID: 764585
• Molecular Formular: C20H25ClN6OS
• Molecular Mass: 432.9701
• Monoisotopic Mass: 432.14990813
• SMILES: n1(c(nnc1SC)CN(Cc1c(n[nH]c1)c1ccc(cc1)Cl)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1c[nH]nc1c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H25ClN6OS/c1-26(11-15-10-22-24-19(15)14-5-7-16(21)8-6-14)13-18-23-25-20(29-2)27(18)12-17-4-3-9-28-17/h5-8,10,17H,3-4,9,11-13H2,1-2H3,(H,22,24)
• InChIKey: YSSVIPGTXVZKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-chlorophenyl)-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-chlorophenyl)-1H-pyrazol-4-yl]methyl}(methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• Synonyms: 1-[3-(4-chlorophenyl)-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: 14.473384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6843352
• LogD (pH = 7.4): 3.4977207
• Log P: 3.529397
• Molar Refractivity: 120.3513 cm^3
• Polarizability: 46.52635 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.43
• LOG S: -4.13
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 7