N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 580466
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: n1[nH]c(cc1C)CC(NC(=O)c1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H17N3O3/c1-9(5-12-6-10(2)17-18-12)16-15(19)11-3-4-13-14(7-11)21-8-20-13/h3-4,6-7,9H,5,8H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: IABZEQHWRZDIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498054
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2260334
• LogD (pH = 7.4): 1.227342
• Log P: 1.2273588
• Molar Refractivity: 77.8532 cm^3
• Polarizability: 29.34316 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -2.31
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4