N-methyl-2-[2-(1H-1,2,4-triazol-1-yl)propanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 523559
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)C(n1ncnc1)C
• Canonical SMILES: CNC(=O)c1c(NC(=O)C(n2cncn2)C)sc2c1CCCC2
• InChI: InChI=1S/C15H19N5O2S/c1-9(20-8-17-7-18-20)13(21)19-15-12(14(22)16-2)10-5-3-4-6-11(10)23-15/h7-9H,3-6H2,1-2H3,(H,16,22)(H,19,21)
• InChIKey: HQDGZBRTVVQTLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[2-(1H-1,2,4-triazol-1-yl)propanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: N-methyl-2-[2-(1,2,4-triazol-1-yl)propanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: N-methyl-2-{[2-(1H-1,2,4-triazol-1-yl)propanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.05045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4508803
• LogD (pH = 7.4): 2.4501593
• Log P: 2.4510837
• Molar Refractivity: 100.6524 cm^3
• Polarizability: 32.493786 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -3.14
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4