N-cyclopropyl-1-(2-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 711418
• Molecular Formular: C20H25N5O2S
• Molecular Mass: 399.5098
• Monoisotopic Mass: 399.17289607
• SMILES: c1(nnn(c1)CCC1N(C(=O)/C=C/c2sccc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1)/C=C/c1cccs1
• InChI: InChI=1S/C20H25N5O2S/c26-19(9-8-17-5-3-13-28-17)25-11-2-1-4-16(25)10-12-24-14-18(22-23-24)20(27)21-15-6-7-15/h3,5,8-9,13-16H,1-2,4,6-7,10-12H2,(H,21,27)/b9-8+
• InChIKey: OUVYMERKFGIIBT-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-(2-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-(2-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopropyl-1-(2-{1-[(2E)-3-(2-thienyl)-2-propenoyl]-2-piperidinyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4339051
• LogD (pH = 7.4): 2.4338925
• Log P: 2.4339063
• Molar Refractivity: 120.4067 cm^3
• Polarizability: 40.920017 Å^3
• Polar Surface Area: 80.12 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: 1.89
• LOG S: -5.99
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7