N-(1H-1,2,3-benzotriazol-5-yl)-5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 822709
• Molecular Formular: C18H19N5O3S
• Molecular Mass: 385.44016
• Monoisotopic Mass: 385.12086049
• SMILES: N1(C(c2sc(C(=O)Nc3cc4nn[nH]c4cc3)cc2)CCC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCCC1c1ccc(s1)C(=O)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H19N5O3S/c1-26-10-17(24)23-8-2-3-14(23)15-6-7-16(27-15)18(25)19-11-4-5-12-13(9-11)21-22-20-12/h4-7,9,14H,2-3,8,10H2,1H3,(H,19,25)(H,20,21,22)
• InChIKey: FJRHNEBKCKMCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-5-yl)-5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-(1H-1,2,3-benzotriazol-5-yl)-5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: N-1H-1,2,3-benzotriazol-5-yl-5-[1-(methoxyacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.622755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8978977
• LogD (pH = 7.4): 1.8736018
• Log P: 1.8982219
• Molar Refractivity: 102.7441 cm^3
• Polarizability: 39.148136 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.4
• LOG S: -3.21
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 5