N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 823633
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n1c(NC(=O)N2C(c3cc(OC)ccc3)CCC2)[nH]nc1C1CCCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)Nc1[nH]nc(n1)C1CCCCC1
• InChI: InChI=1S/C20H27N5O2/c1-27-16-10-5-9-15(13-16)17-11-6-12-25(17)20(26)22-19-21-18(23-24-19)14-7-3-2-4-8-14/h5,9-10,13-14,17H,2-4,6-8,11-12H2,1H3,(H2,21,22,23,24,26)
• InChIKey: SSZGVWHTXLNBSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(5-cyclohexyl-2H-1,2,4-triazol-3-yl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
• Synonyms: N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6673336
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.306775
• LogD (pH = 7.4): 4.1286073
• Log P: 4.309637
• Molar Refractivity: 105.8395 cm^3
• Polarizability: 39.433014 Å^3
• Polar Surface Area: 83.14 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: 3.85
• LOG S: -5.18
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 4