1-[1-(2H-1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase ID: 347225
• Molecular Formular: C18H16N4O3S
• Molecular Mass: 368.40964
• Monoisotopic Mass: 368.09431139
• SMILES: C1(c2n(nc(n2)Cc2sccc2)c2cc3c(OCO3)cc2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)c1nc(nn1c1ccc2c(c1)OCO2)Cc1cccs1
• InChI: InChI=1S/C18H16N4O3S/c19-16(23)18(5-6-18)17-20-15(9-12-2-1-7-26-12)21-22(17)11-3-4-13-14(8-11)25-10-24-13/h1-4,7-8H,5-6,9-10H2,(H2,19,23)
• InChIKey: JYXUHBAMYOIMGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2H-1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-[2-(2H-1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• Synonyms: 1-[1-(1,3-benzodioxol-5-yl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -3.32

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.262436
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.145727
• LogD (pH = 7.4): 3.1457357
• Log P: 3.1457357
• Molar Refractivity: 95.4772 cm^3
• Polarizability: 36.882034 Å^3
• Polar Surface Area: 92.26 Å^2