4-(1H-pyrazol-4-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butanamide

• ChemBase ID: 639296
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: c1(c2c(sc1)CCCC2)CNC(=O)CCCc1c[nH]nc1
• Canonical SMILES: O=C(NCc1csc2c1CCCC2)CCCc1c[nH]nc1
• InChI: InChI=1S/C16H21N3OS/c20-16(7-3-4-12-8-18-19-9-12)17-10-13-11-21-15-6-2-1-5-14(13)15/h8-9,11H,1-7,10H2,(H,17,20)(H,18,19)
• InChIKey: AHDBFASNUBERQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-4-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butanamide
• IUPAC Traditional name: 4-(1H-pyrazol-4-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)butanamide
• Synonyms: 4-(1H-pyrazol-4-yl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.292369
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3105137
• LogD (pH = 7.4): 3.3106556
• Log P: 3.3106575
• Molar Refractivity: 86.1126 cm^3
• Polarizability: 32.27366 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.83
• LOG S: -3.83
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6