methyl 4-({[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]carbamoyl}amino)-3-methylbenzoate

• ChemBase ID: 324769
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: n1(c(nnc1)CNC(=O)Nc1c(cc(C(=O)OC)cc1)C)C1CCCCC1
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)NC(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H25N5O3/c1-13-10-14(18(25)27-2)8-9-16(13)22-19(26)20-11-17-23-21-12-24(17)15-6-4-3-5-7-15/h8-10,12,15H,3-7,11H2,1-2H3,(H2,20,22,26)
• InChIKey: SINOSWMVXOTKPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.859765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3595378
• LogD (pH = 7.4): 2.3596468
• Log P: 2.3596497
• Molar Refractivity: 104.5824 cm^3
• Polarizability: 38.3348 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.35
• LOG S: -4.77
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6