2-{[1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}-4-(propan-2-yl)morpholine

• ChemBase ID: 508429
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(n(nc(n1)C1CC1)c1cc2c(OCO2)cc1)CC1CN(C(C)C)CCO1
• Canonical SMILES: CC(N1CCOC(C1)Cc1nc(nn1c1ccc2c(c1)OCO2)C1CC1)C
• InChI: InChI=1S/C20H26N4O3/c1-13(2)23-7-8-25-16(11-23)10-19-21-20(14-3-4-14)22-24(19)15-5-6-17-18(9-15)27-12-26-17/h5-6,9,13-14,16H,3-4,7-8,10-12H2,1-2H3
• InChIKey: ZYIVSEASYCYAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}-4-(propan-2-yl)morpholine
• IUPAC Traditional name: 2-{[2-(2H-1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl}-4-isopropylmorpholine
• Synonyms: 2-{[1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}-4-isopropylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.355122
• LogD (pH = 7.4): 2.8450804
• Log P: 3.0565724
• Molar Refractivity: 101.8655 cm^3
• Polarizability: 39.84889 Å^3
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.74
• LOG S: -3.23
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 5