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

• ChemBase ID: 542959
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(n(ncc1)C1CCN(CC1)C(C)C)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H24N4O3/c1-13(2)22-9-6-15(7-10-22)23-18(5-8-20-23)21-19(24)14-3-4-16-17(11-14)26-12-25-16/h3-5,8,11,13,15H,6-7,9-10,12H2,1-2H3,(H,21,24)
• InChIKey: SNULGPFYHROLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2936716
• LogD (pH = 7.4): 0.17987445
• Log P: 2.0057042
• Molar Refractivity: 110.1336 cm^3
• Polarizability: 37.674118 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.71
• LOG S: -3.52
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3