2,2-dimethyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1-(thiophen-2-yl)cyclopropane-1-carboxamide

• ChemBase ID: 601908
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: C1(C(C1)(C)C)(C(=O)N[C@@H]1CC[C@@H](n2cnnc2)CC1)c1sccc1
• Canonical SMILES: O=C(C1(CC1(C)C)c1cccs1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C18H24N4OS/c1-17(2)10-18(17,15-4-3-9-24-15)16(23)21-13-5-7-14(8-6-13)22-11-19-20-12-22/h3-4,9,11-14H,5-8,10H2,1-2H3,(H,21,23)/t13-,14-,18?
• InChIKey: QBLGLMFQRJCADN-CVBNSBKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• IUPAC Traditional name: 2,2-dimethyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• Synonyms: 2,2-dimethyl-1-(2-thienyl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.183628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.211817
• LogD (pH = 7.4): 2.2120757
• Log P: 2.212079
• Molar Refractivity: 95.8195 cm^3
• Polarizability: 36.294064 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -3.29
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4