N-[(3R,4S)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide

• ChemBase ID: 516288
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: c1(ncnn1CC)CN1C[C@@H]([C@@H](NC(=O)C2CCCCC2)C1)C1CC1
• Canonical SMILES: CCn1ncnc1CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C19H31N5O/c1-2-24-18(20-13-21-24)12-23-10-16(14-8-9-14)17(11-23)22-19(25)15-6-4-3-5-7-15/h13-17H,2-12H2,1H3,(H,22,25)/t16-,17+/m1/s1
• InChIKey: NKJLAXINZILDSX-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]cyclohexanecarboxamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-pyrrolidinyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.489609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.756442
• LogD (pH = 7.4): 1.848447
• Log P: 1.9167097
• Molar Refractivity: 109.68 cm^3
• Polarizability: 38.030575 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.5
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6