1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

• ChemBase ID: 604465
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc2c(c1)OCO2)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-15(2)21-22-17(14)4-6-20(25)24-9-7-23(8-10-24)12-16-3-5-18-19(11-16)27-13-26-18/h3,5,11H,4,6-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: GVOBHGAPKCLOGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9371927
• LogD (pH = 7.4): 1.7502495
• Log P: 1.7818811
• Molar Refractivity: 103.4663 cm^3
• Polarizability: 39.46688 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -3.83
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 5