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

• ChemBase ID: 670783
• Molecular Formular: C20H23N5O2S
• Molecular Mass: 397.49392
• Monoisotopic Mass: 397.157246
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1ccc(C(=O)OC)cc1)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN(Cc1nnc(n1C)SCc1ccncc1)C
• InChI: InChI=1S/C20H23N5O2S/c1-24(12-15-4-6-17(7-5-15)19(26)27-3)13-18-22-23-20(25(18)2)28-14-16-8-10-21-11-9-16/h4-11H,12-14H2,1-3H3
• InChIKey: UURPOJAIKTVYHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8580079
• LogD (pH = 7.4): 2.5580313
• Log P: 2.5760033
• Molar Refractivity: 113.3704 cm^3
• Polarizability: 42.69171 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.56
• LOG S: -3.65
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 8