2-{1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 708980
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)nnn(c1)CCC1CCCCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(25-13-6-10-19(25)17-9-4-5-12-21-17)18-15-24(23-22-18)14-11-16-7-2-1-3-8-16/h4-5,9,12,15-16,19H,1-3,6-8,10-11,13-14H2
• InChIKey: YRFVTWQZMRIBFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[1-(2-cyclohexylethyl)-1,2,3-triazole-4-carbonyl]pyrrolidin-2-yl}pyridine
• Synonyms: 2-(1-{[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-pyrrolidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3767354
• LogD (pH = 7.4): 3.3908145
• Log P: 3.3909974
• Molar Refractivity: 111.461 cm^3
• Polarizability: 38.36015 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.89
• LOG S: -5.14
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5