N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 778929
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2[nH]nnc2)C1)C1CC1)C1CCCCC1
• Canonical SMILES: O=C(c1cnn[nH]1)N[C@H]1CN(C[C@@H]1C1CC1)C1CCCCC1
• InChI: InChI=1S/C16H25N5O/c22-16(14-8-17-20-19-14)18-15-10-21(9-13(15)11-6-7-11)12-4-2-1-3-5-12/h8,11-13,15H,1-7,9-10H2,(H,18,22)(H,17,19,20)/t13-,15+/m1/s1
• InChIKey: VUGDOJXJRPZXNL-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(3R*,4S*)-1-cyclohexyl-4-cyclopropyl-3-pyrrolidinyl]-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.946703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1417615
• LogD (pH = 7.4): -0.6114036
• Log P: -0.59351945
• Molar Refractivity: 85.3187 cm^3
• Polarizability: 32.397682 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -2.92
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4