2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]butanamide

• ChemBase ID: 520459
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N[C@H]1CC[C@H](n2cnnc2)CC1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C20H25N5O2/c1-2-18(25-11-14-5-3-4-6-17(14)20(25)27)19(26)23-15-7-9-16(10-8-15)24-12-21-22-13-24/h3-6,12-13,15-16,18H,2,7-11H2,1H3,(H,23,26)/t15-,16-,18?
• InChIKey: WULZKDWVKZBZKN-IBOPQAGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]butanamide
• IUPAC Traditional name: 2-(1-oxo-3H-isoindol-2-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]butanamide
• Synonyms: 2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.778221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0573361
• LogD (pH = 7.4): 1.0575949
• Log P: 1.0575982
• Molar Refractivity: 103.8539 cm^3
• Polarizability: 38.633358 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: 4
• H Donor: 1
• Log P: 0.24
• LOG S: -3.39
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5