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

• ChemBase ID: 332122
• Molecular Formular: C20H23N5O4
• Molecular Mass: 397.42772
• Monoisotopic Mass: 397.17500424
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2(CC2)N)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1(N)CC1)N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N5O4/c21-20(6-7-20)19(27)24-9-4-14(5-10-24)25-17(3-8-22-25)23-18(26)13-1-2-15-16(11-13)29-12-28-15/h1-3,8,11,14H,4-7,9-10,12,21H2,(H,23,26)
• InChIKey: WPBRHWRGSVLFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{2-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(1-{1-[(1-aminocyclopropyl)carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.11235
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.351742
• LogD (pH = 7.4): -0.69160676
• Log P: 0.22879747
• Molar Refractivity: 115.8481 cm^3
• Polarizability: 40.12399 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: -0.24
• LOG S: -3.2
• Polar Surface Area: 111.71 Å^2
• Rotatable Bonds: 4