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

• ChemBase ID: 774574
• Molecular Formular: C19H23N5O4
• Molecular Mass: 385.41702
• Monoisotopic Mass: 385.17500424
• SMILES: c1(n(ncc1)C1CCN(C(=O)[C@H](N)C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)[C@H](N)C
• InChI: InChI=1S/C19H23N5O4/c1-12(20)19(26)23-8-5-14(6-9-23)24-17(4-7-21-24)22-18(25)13-2-3-15-16(10-13)28-11-27-15/h2-4,7,10,12,14H,5-6,8-9,11,20H2,1H3,(H,22,25)/t12-/m1/s1
• InChIKey: LWNLSXXGMIUJDN-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2R)-2-aminopropanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(2-{1-[(2R)-2-aminopropanoyl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[1-(1-D-alanylpiperidin-4-yl)-1H-pyrazol-5-yl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112352
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5463567
• LogD (pH = 7.4): -0.91672176
• Log P: 0.10385002
• Molar Refractivity: 113.091 cm^3
• Polarizability: 39.007904 Å^3
• Polar Surface Area: 111.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.26
• LOG S: -3.54
• Polar Surface Area: 111.71 Å^2
• Rotatable Bonds: 4