5-(2H-1,3-benzodioxol-5-yl)-3-[3-(2-chlorophenyl)pyrrolidin-1-yl]-1,2,4-triazine

• ChemBase ID: 774117
• Molecular Formular: C20H17ClN4O2
• Molecular Mass: 380.82758
• Monoisotopic Mass: 380.10400348
• SMILES: c1(N2CC(c3c(Cl)cccc3)CC2)nc(c2cc3c(OCO3)cc2)cnn1
• Canonical SMILES: Clc1ccccc1C1CCN(C1)c1nncc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17ClN4O2/c21-16-4-2-1-3-15(16)14-7-8-25(11-14)20-23-17(10-22-24-20)13-5-6-18-19(9-13)27-12-26-18/h1-6,9-10,14H,7-8,11-12H2
• InChIKey: JZLBTVQZLLHZAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-3-[3-(2-chlorophenyl)pyrrolidin-1-yl]-1,2,4-triazine
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-3-[3-(2-chlorophenyl)pyrrolidin-1-yl]-1,2,4-triazine
• Synonyms: 5-(1,3-benzodioxol-5-yl)-3-[3-(2-chlorophenyl)-1-pyrrolidinyl]-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.0216227
• LogD (pH = 7.4): 4.0217223
• Log P: 4.0217233
• Molar Refractivity: 104.4037 cm^3
• Polarizability: 40.227905 Å^3
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.51
• LOG S: -4.82
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 3