3,5-dimethoxy-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase ID: 834082
• Molecular Formular: C20H29N5O4S
• Molecular Mass: 435.54036
• Monoisotopic Mass: 435.19402543
• SMILES: n1(c(nnc1CCNC(=O)c1cc(cc(c1)OC)OC)SCCN1CCOCC1)C
• Canonical SMILES: COc1cc(cc(c1)OC)C(=O)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C20H29N5O4S/c1-24-18(22-23-20(24)30-11-8-25-6-9-29-10-7-25)4-5-21-19(26)15-12-16(27-2)14-17(13-15)28-3/h12-14H,4-11H2,1-3H3,(H,21,26)
• InChIKey: CPIUSUZYNZXSFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC Traditional name: 3,5-dimethoxy-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]benzamide
• Synonyms: 3,5-dimethoxy-N-[2-(4-methyl-5-{[2-(4-morpholinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218024
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.015651252
• LogD (pH = 7.4): 0.74002296
• Log P: 0.7645521
• Molar Refractivity: 119.1952 cm^3
• Polarizability: 44.831127 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.1
• LOG S: -3.8
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 8