N-ethyl-3-[({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)carbamoyl)amino]benzamide

• ChemBase ID: 449313
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: c1(n(cnn1)CCOC)CN(C(=O)Nc1cc(C(=O)NCC)ccc1)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)Nc1cccc(c1)C(=O)NCC)C
• InChI: InChI=1S/C17H24N6O3/c1-4-18-16(24)13-6-5-7-14(10-13)20-17(25)22(2)11-15-21-19-12-23(15)8-9-26-3/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,18,24)(H,20,25)
• InChIKey: JCQDNSYTQVOKBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-[({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)carbamoyl)amino]benzamide
• IUPAC Traditional name: N-ethyl-3-[({[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}(methyl)carbamoyl)amino]benzamide
• Synonyms: N-ethyl-3-({[{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino]carbonyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.032549
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3488083
• LogD (pH = 7.4): -0.34869686
• Log P: -0.34869447
• Molar Refractivity: 101.1656 cm^3
• Polarizability: 36.4301 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.17
• LOG S: -2.99
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 8