N-(2-methyl-2H-1,2,3-triazol-4-yl)-5-{1-[3-(1H-pyrazol-1-yl)propyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 582075
• Molecular Formular: C18H23N7OS
• Molecular Mass: 385.48652
• Monoisotopic Mass: 385.16847939
• SMILES: n1c(NC(=O)c2sc(cc2)C2N(CCCn3nccc3)CCC2)cnn1C
• Canonical SMILES: Cn1ncc(n1)NC(=O)c1ccc(s1)C1CCCN1CCCn1cccn1
• InChI: InChI=1S/C18H23N7OS/c1-23-20-13-17(22-23)21-18(26)16-7-6-15(27-16)14-5-2-9-24(14)10-4-12-25-11-3-8-19-25/h3,6-8,11,13-14H,2,4-5,9-10,12H2,1H3,(H,21,22,26)
• InChIKey: RCXBSYGFBBVOJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-2H-1,2,3-triazol-4-yl)-5-{1-[3-(1H-pyrazol-1-yl)propyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-(2-methyl-1,2,3-triazol-4-yl)-5-{1-[3-(pyrazol-1-yl)propyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: N-(2-methyl-2H-1,2,3-triazol-4-yl)-5-{1-[3-(1H-pyrazol-1-yl)propyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.790163
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6873526
• LogD (pH = 7.4): 1.0702212
• Log P: 2.153571
• Molar Refractivity: 130.0227 cm^3
• Polarizability: 39.34812 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -3.29
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 7