1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazole

• ChemBase ID: 392751
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: n1nc(cn1Cc1cc(n[nH]1)C(C)(C)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nnn(c1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H21N5O3/c1-18(2,3)16-7-12(19-21-16)8-23-9-13(20-22-23)11-5-14(24-4)17-15(6-11)25-10-26-17/h5-7,9H,8,10H2,1-4H3,(H,19,21)
• InChIKey: LPPSXTKAQCBJST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1,2,3-triazole
• Synonyms: 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.486229
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3975196
• LogD (pH = 7.4): 3.3984213
• Log P: 3.3984327
• Molar Refractivity: 106.7841 cm^3
• Polarizability: 37.64935 Å^3
• Polar Surface Area: 87.08 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: 2.81
• LOG S: -4.19
• Polar Surface Area: 87.08 Å^2
• Rotatable Bonds: 5