N-methyl-N-(1H-pyrazol-5-ylmethyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 602456
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N(Cc1[nH]ncc1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1)Cc1ccn[nH]1
• InChI: InChI=1S/C14H18N4OS/c1-18(9-10-6-8-16-17-10)14(19)13-5-4-12(20-13)11-3-2-7-15-11/h4-6,8,11,15H,2-3,7,9H2,1H3,(H,16,17)
• InChIKey: FBHMDONJMVZPAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1H-pyrazol-5-ylmethyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-methyl-N-(2H-pyrazol-3-ylmethyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-methyl-N-(1H-pyrazol-5-ylmethyl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973926
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.874304
• LogD (pH = 7.4): -0.73152524
• Log P: 1.2891307
• Molar Refractivity: 80.2405 cm^3
• Polarizability: 30.09605 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.46
• LOG S: -1.71
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4