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

• ChemBase ID: 384100
• Molecular Formular: C23H26N6O4
• Molecular Mass: 450.49034
• Monoisotopic Mass: 450.20155334
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCn2nccc2C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)CCn1nccc1C
• InChI: InChI=1S/C23H26N6O4/c1-16-4-9-24-28(16)13-8-22(30)27-11-6-18(7-12-27)29-21(5-10-25-29)26-23(31)17-2-3-19-20(14-17)33-15-32-19/h2-5,9-10,14,18H,6-8,11-13,15H2,1H3,(H,26,31)
• InChIKey: PTPIRZXFUYSVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112344
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9977697
• LogD (pH = 7.4): 0.99821806
• Log P: 0.99822456
• Molar Refractivity: 143.4888 cm^3
• Polarizability: 45.651386 Å^3
• Polar Surface Area: 103.51 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: 0.52
• LOG S: -5.16
• Polar Surface Area: 103.51 Å^2
• Rotatable Bonds: 6