4-(2H-1,3-benzodioxol-5-ylmethyl)-3-oxo-N-(1-propyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

• ChemBase ID: 832605
• Molecular Formular: C18H22N6O4
• Molecular Mass: 386.40508
• Monoisotopic Mass: 386.17025321
• SMILES: c1(ncn(n1)CCC)NC(=O)N1CC(=O)N(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CCCn1cnc(n1)NC(=O)N1CCN(C(=O)C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N6O4/c1-2-5-24-11-19-17(21-24)20-18(26)23-7-6-22(16(25)10-23)9-13-3-4-14-15(8-13)28-12-27-14/h3-4,8,11H,2,5-7,9-10,12H2,1H3,(H,20,21,26)
• InChIKey: OLZSVAHDNMBYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-ylmethyl)-3-oxo-N-(1-propyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-ylmethyl)-3-oxo-N-(1-propyl-1,2,4-triazol-3-yl)piperazine-1-carboxamide
• Synonyms: 4-(1,3-benzodioxol-5-ylmethyl)-3-oxo-N-(1-propyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.625954
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9187937
• LogD (pH = 7.4): 0.91876954
• Log P: 0.91879404
• Molar Refractivity: 112.7979 cm^3
• Polarizability: 37.741405 Å^3
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.05
• LOG S: -3.76
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 5