N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)benzamide

• ChemBase ID: 315653
• Molecular Formular: C17H21N7OS
• Molecular Mass: 371.45994
• Monoisotopic Mass: 371.15282933
• SMILES: c1(nc(n(n1)C)C)NC(=O)c1ccc(CN(Cc2c(nns2)C)C)cc1
• Canonical SMILES: CN(Cc1snnc1C)Cc1ccc(cc1)C(=O)Nc1nc(n(n1)C)C
• InChI: InChI=1S/C17H21N7OS/c1-11-15(26-22-20-11)10-23(3)9-13-5-7-14(8-6-13)16(25)19-17-18-12(2)24(4)21-17/h5-8H,9-10H2,1-4H3,(H,19,21,25)
• InChIKey: XMSVHZABIISPFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)benzamide
• IUPAC Traditional name: N-(dimethyl-1,2,4-triazol-3-yl)-4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)benzamide
• Synonyms: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.992568
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.84214425
• LogD (pH = 7.4): 2.0363073
• Log P: 2.1267388
• Molar Refractivity: 115.8846 cm^3
• Polarizability: 37.762424 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.33
• LOG S: -3.05
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6