1-cyclohexyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 486335
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H29N5O/c27-21(20-16-26(24-23-20)19-9-5-2-6-10-19)22-12-14-25-13-11-18(15-25)17-7-3-1-4-8-17/h1,3-4,7-8,16,18-19H,2,5-6,9-15H2,(H,22,27)
• InChIKey: WWQIPEWBOFWRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-cyclohexyl-N-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.709005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.57247066
• LogD (pH = 7.4): 2.3465657
• Log P: 3.202886
• Molar Refractivity: 118.0624 cm^3
• Polarizability: 40.705845 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: 5
• H Donor: 1
• Log P: 3.36
• LOG S: -5.22
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6