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

• ChemBase ID: 717047
• Molecular Formular: C16H26N6OS
• Molecular Mass: 350.48224
• Monoisotopic Mass: 350.18888048
• SMILES: n1(c(nnc1SC)CN(Cc1c(n(nc1)C)C)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C16H26N6OS/c1-12-13(8-17-21(12)3)9-20(2)11-15-18-19-16(24-4)22(15)10-14-6-5-7-23-14/h8,14H,5-7,9-11H2,1-4H3
• InChIKey: HXMQERQLJUBKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC Traditional name: [(1,5-dimethylpyrazol-4-yl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• Synonyms: 1-(1,5-dimethyl-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

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7864612
• LogD (pH = 7.4): 1.2063901
• Log P: 1.2155141
• Molar Refractivity: 111.148 cm^3
• Polarizability: 37.25414 Å^3
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.89
• LOG S: -2.98
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 6