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

• ChemBase ID: 714465
• Molecular Formular: C20H19N5O4S
• Molecular Mass: 425.46096
• Monoisotopic Mass: 425.11577511
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2scnc2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)C(=O)c1cncs1
• InChI: InChI=1S/C20H19N5O4S/c26-19(13-1-2-15-16(9-13)29-12-28-15)23-18-3-6-22-25(18)14-4-7-24(8-5-14)20(27)17-10-21-11-30-17/h1-3,6,9-11,14H,4-5,7-8,12H2,(H,23,26)
• InChIKey: DSBVHANFQZXEGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{2-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{1-[1-(1,3-thiazol-5-ylcarbonyl)-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): 1.1045474
• LogD (pH = 7.4): 1.1046206
• Log P: 1.1046222
• Molar Refractivity: 120.9004 cm^3
• Polarizability: 41.041073 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.02
• LOG S: -4.64
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 4