N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)butanamide

• ChemBase ID: 547532
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC(C(=O)N(Cc1cccnc1)Cc1ccc2c(c1)OCO2)n1cccn1
• InChI: InChI=1S/C21H22N4O3/c1-2-18(25-10-4-9-23-25)21(26)24(14-17-5-3-8-22-12-17)13-16-6-7-19-20(11-16)28-15-27-19/h3-12,18H,2,13-15H2,1H3
• InChIKey: MIOCMXKDXXKPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)butanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(pyrazol-1-yl)-N-(pyridin-3-ylmethyl)butanamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-pyrazol-1-yl)-N-(3-pyridinylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.392927
• LogD (pH = 7.4): 2.4642818
• Log P: 2.4652927
• Molar Refractivity: 114.5147 cm^3
• Polarizability: 40.14723 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.29
• LOG S: -2.62
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 7