3-({[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)-N-cyclopropyl-4-methoxybenzamide

• ChemBase ID: 792364
• Molecular Formular: C16H21N7O3
• Molecular Mass: 359.38304
• Monoisotopic Mass: 359.17058757
• SMILES: n1c([nH]nc1CCNC(=O)Nc1cc(C(=O)NC2CC2)ccc1OC)N
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCc1n[nH]c(n1)N)C(=O)NC1CC1
• InChI: InChI=1S/C16H21N7O3/c1-26-12-5-2-9(14(24)19-10-3-4-10)8-11(12)20-16(25)18-7-6-13-21-15(17)23-22-13/h2,5,8,10H,3-4,6-7H2,1H3,(H,19,24)(H2,18,20,25)(H3,17,21,22,23)
• InChIKey: RZBJYEYXZWRPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)-N-cyclopropyl-4-methoxybenzamide
• IUPAC Traditional name: 3-({[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)-N-cyclopropyl-4-methoxybenzamide
• Synonyms: 3-[({[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]amino}carbonyl)amino]-N-cyclopropyl-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.45041
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.44884154
• LogD (pH = 7.4): 0.4434847
• Log P: 0.47984523
• Molar Refractivity: 98.0018 cm^3
• Polarizability: 35.098396 Å^3
• Polar Surface Area: 147.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 5
• Log P: -0.28
• LOG S: -2.89
• Polar Surface Area: 147.05 Å^2
• Rotatable Bonds: 7