5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide

• ChemBase ID: 854093
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: c1(n(cnn1)C)CN(C(=O)c1sc(C2N(Cc3occc3)CCC2)cc1)C
• Canonical SMILES: O=C(N(Cc1nncn1C)C)c1ccc(s1)C1CCCN1Cc1ccco1
• InChI: InChI=1S/C19H23N5O2S/c1-22(12-18-21-20-13-23(18)2)19(25)17-8-7-16(27-17)15-6-3-9-24(15)11-14-5-4-10-26-14/h4-5,7-8,10,13,15H,3,6,9,11-12H2,1-2H3
• InChIKey: BVPRIBQXSGWVFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
• Synonyms: 5-[1-(2-furylmethyl)-2-pyrrolidinyl]-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.64048326
• LogD (pH = 7.4): 1.0355378
• Log P: 1.450634
• Molar Refractivity: 106.3685 cm^3
• Polarizability: 39.308483 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.6
• LOG S: -2.52
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6