N-(1-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 787729
• Molecular Formular: C24H30N6O3
• Molecular Mass: 450.5334
• Monoisotopic Mass: 450.23793885
• SMILES: c1(n(ncc1)C1CCN(C(Cn2nc(cc2C)C)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)Cn1nc(cc1C)C
• InChI: InChI=1S/C24H30N6O3/c1-16-12-17(2)29(27-16)14-18(3)28-10-7-20(8-11-28)30-23(6-9-25-30)26-24(31)19-4-5-21-22(13-19)33-15-32-21/h4-6,9,12-13,18,20H,7-8,10-11,14-15H2,1-3H3,(H,26,31)
• InChIKey: XKAPJPRZAMLKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(2-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(1-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-piperidinyl}-1H-pyrazol-5-yl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112363
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.816815
• LogD (pH = 7.4): 0.8897448
• Log P: 2.2094088
• Molar Refractivity: 148.1186 cm^3
• Polarizability: 47.526913 Å^3
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.86
• LOG S: -5.1
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 6