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

• ChemBase ID: 416000
• Molecular Formular: C21H22N6O4
• Molecular Mass: 422.43718
• Monoisotopic Mass: 422.17025321
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cn2nccc2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)Cn1cccn1
• InChI: InChI=1S/C21H22N6O4/c28-20(13-26-9-1-7-22-26)25-10-5-16(6-11-25)27-19(4-8-23-27)24-21(29)15-2-3-17-18(12-15)31-14-30-17/h1-4,7-9,12,16H,5-6,10-11,13-14H2,(H,24,29)
• InChIKey: JVAWNERRUCCYBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(2-{1-[2-(pyrazol-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(1-{1-[2-(1H-pyrazol-1-yl)acetyl]-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): 0.5614678
• LogD (pH = 7.4): 0.5616474
• Log P: 0.5616505
• Molar Refractivity: 133.6397 cm^3
• Polarizability: 42.063576 Å^3
• Polar Surface Area: 103.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.2
• LOG S: -4.22
• Polar Surface Area: 103.51 Å^2
• Rotatable Bonds: 5