N-{1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase ID: 613951
• Molecular Formular: C21H26N4O2S
• Molecular Mass: 398.52174
• Monoisotopic Mass: 398.17764709
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)C4CC4)ccn3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C21H26N4O2S/c26-20(14-5-6-14)23-18-7-10-22-25(18)16-8-11-24(12-9-16)21(27)19-17-4-2-1-3-15(17)13-28-19/h7,10,13-14,16H,1-6,8-9,11-12H2,(H,23,26)
• InChIKey: JNFYAYKSVFJUEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{2-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• Synonyms: N-{1-[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9808397
• LogD (pH = 7.4): 2.9809127
• Log P: 2.9809139
• Molar Refractivity: 121.2418 cm^3
• Polarizability: 41.05772 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -6.92
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4