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

• ChemBase ID: 643047
• Molecular Formular: C18H25N3OS
• Molecular Mass: 331.4756
• Monoisotopic Mass: 331.17183344
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1c2c(sc1)CCCC2)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H25N3OS/c1-12-15(13(2)21(3)20-12)8-9-18(22)19-10-14-11-23-17-7-5-4-6-16(14)17/h11H,4-10H2,1-3H3,(H,19,22)
• InChIKey: XDVPZRICSISIEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.622242
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3181763
• LogD (pH = 7.4): 3.3206646
• Log P: 3.3206964
• Molar Refractivity: 106.4688 cm^3
• Polarizability: 35.713696 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.1
• LOG S: -4.26
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5