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

• ChemBase ID: 559417
• Molecular Formular: C24H30N6O3
• Molecular Mass: 450.5334
• Monoisotopic Mass: 450.23793885
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]c(c2)CC(C)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H30N6O3/c1-16(2)11-18-13-19(28-27-18)14-29-9-6-20(7-10-29)30-23(5-8-25-30)26-24(31)17-3-4-21-22(12-17)33-15-32-21/h3-5,8,12-13,16,20H,6-7,9-11,14-15H2,1-2H3,(H,26,31)(H,27,28)
• InChIKey: IPKJFVPSDKJWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.088173
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1438737
• LogD (pH = 7.4): 2.6029193
• Log P: 2.7961218
• Molar Refractivity: 137.5673 cm^3
• Polarizability: 47.68117 Å^3
• Polar Surface Area: 97.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.48
• LOG S: -5.24
• Polar Surface Area: 97.3 Å^2
• Rotatable Bonds: 6