1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase ID: 672887
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1n(c(nc1C1CC1)CCCn1nc(cc1C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)CCCc1nc(nn1c1ccc2c(c1)OCO2)C1CC1
• InChI: InChI=1S/C20H23N5O2/c1-13-10-14(2)24(22-13)9-3-4-19-21-20(15-5-6-15)23-25(19)16-7-8-17-18(11-16)27-12-26-17/h7-8,10-11,15H,3-6,9,12H2,1-2H3
• InChIKey: UZAQAUSHWXXKIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2,4-triazole
• Synonyms: 1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2930593
• LogD (pH = 7.4): 3.2962732
• Log P: 3.2963142
• Molar Refractivity: 113.4229 cm^3
• Polarizability: 38.997803 Å^3
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.92
• LOG S: -4.36
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 6