2-[3-(cyclopropylmethyl)-5-[2-(pyridin-4-yl)quinolin-4-yl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 440057
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(nc(nn1CCO)CC1CC1)c1cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: OCCn1nc(nc1c1cc(nc2c1cccc2)c1ccncc1)CC1CC1
• InChI: InChI=1S/C22H21N5O/c28-12-11-27-22(25-21(26-27)13-15-5-6-15)18-14-20(16-7-9-23-10-8-16)24-19-4-2-1-3-17(18)19/h1-4,7-10,14-15,28H,5-6,11-13H2
• InChIKey: LSCWNMBZRHSCPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(cyclopropylmethyl)-5-[2-(pyridin-4-yl)quinolin-4-yl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(cyclopropylmethyl)-5-[2-(pyridin-4-yl)quinolin-4-yl]-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[3-(cyclopropylmethyl)-5-(2-pyridin-4-ylquinolin-4-yl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.384836
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3961987
• LogD (pH = 7.4): 3.4155226
• Log P: 3.4157758
• Molar Refractivity: 128.6567 cm^3
• Polarizability: 44.042995 Å^3
• Polar Surface Area: 76.72 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: 2.63
• LOG S: -4.15
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6