N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 571397
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)c1cc(n[nH]1)C(C)C
• Canonical SMILES: CNC(=O)c1c(NC(=O)c2[nH]nc(c2)C(C)C)sc2c1CCCC2
• InChI: InChI=1S/C17H22N4O2S/c1-9(2)11-8-12(21-20-11)15(22)19-17-14(16(23)18-3)10-6-4-5-7-13(10)24-17/h8-9H,4-7H2,1-3H3,(H,18,23)(H,19,22)(H,20,21)
• InChIKey: IWSWQXZTEWGQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-isopropyl-N-{3-[(methylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.429172
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.9195447
• LogD (pH = 7.4): 3.9157126
• Log P: 3.919656
• Molar Refractivity: 96.6104 cm^3
• Polarizability: 35.073406 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.9
• LOG S: -5.06
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4