methyl 6-({[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]carbamoyl}amino)-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 512935
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: N1(c2c(cc(NC(=O)NCc3n(cnn3)CCC)cc2)CCC1)C(=O)OC
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1ccc2c(c1)CCCN2C(=O)OC
• InChI: InChI=1S/C18H24N6O3/c1-3-8-23-12-20-22-16(23)11-19-17(25)21-14-6-7-15-13(10-14)5-4-9-24(15)18(26)27-2/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H2,19,21,25)
• InChIKey: JSTJLRWWDXIUKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-({[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]carbamoyl}amino)-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: methyl 6-({[(4-propyl-1,2,4-triazol-3-yl)methyl]carbamoyl}amino)-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: methyl 6-[({[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}carbonyl)amino]-3,4-dihydroquinoline-1(2H)-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.509156
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1282172
• LogD (pH = 7.4): 1.1283339
• Log P: 1.1283357
• Molar Refractivity: 103.2874 cm^3
• Polarizability: 37.73887 Å^3
• Polar Surface Area: 101.38 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: 2.14
• LOG S: -3.74
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6