(2H-1,3-benzodioxol-5-ylmethyl)(methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase ID: 779190
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N5O2S/c1-23(10-15-3-4-16-17(9-15)26-13-25-16)11-18-21-22-19(24(18)2)27-12-14-5-7-20-8-6-14/h3-9H,10-13H2,1-2H3
• InChIKey: XJWKSLFVBVUUKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)(methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)(methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• Synonyms: (1,3-benzodioxol-5-ylmethyl)methyl({4-methyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4589618
• LogD (pH = 7.4): 2.1768465
• Log P: 2.1957598
• Molar Refractivity: 107.112 cm^3
• Polarizability: 40.739544 Å^3
• Polar Surface Area: 65.3 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: 0.16
• LOG S: -2.46
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 7