(2E)-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 860413
• Molecular Formular: C20H25N5O2S
• Molecular Mass: 399.5098
• Monoisotopic Mass: 399.17289607
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)/C=C/c2sccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC1)/C=C/c1cccs1
• InChI: InChI=1S/C20H25N5O2S/c26-19(10-9-17-4-3-13-28-17)21-15-5-7-16(8-6-15)25-14-18(22-23-25)20(27)24-11-1-2-12-24/h3-4,9-10,13-16H,1-2,5-8,11-12H2,(H,21,26)/b10-9+/t15-,16+
• InChIKey: BSHPGMNHFCXBLV-WTBPUQPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexyl]-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-{cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.970187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5066996
• LogD (pH = 7.4): 2.5067003
• Log P: 2.5067005
• Molar Refractivity: 120.4503 cm^3
• Polarizability: 40.842487 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -6.02
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5