1-[(2-chloro-4-fluorophenyl)methyl]-N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 564913
• Molecular Formular: C20H24ClFN4O2
• Molecular Mass: 406.8815632
• Monoisotopic Mass: 406.15718193
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C20H24ClFN4O2/c21-18-9-16(22)7-6-15(18)11-26-13-19(23-24-26)20(27)25(10-14-3-1-4-14)12-17-5-2-8-28-17/h6-7,9,13-14,17H,1-5,8,10-12H2
• InChIKey: BKKYQOHTGUHNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-4-fluorophenyl)methyl]-N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chloro-4-fluorophenyl)methyl]-N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chloro-4-fluorobenzyl)-N-(cyclobutylmethyl)-N-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8190274
• LogD (pH = 7.4): 3.8190274
• Log P: 3.8190274
• Molar Refractivity: 116.2497 cm^3
• Polarizability: 39.745037 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.42
• LOG S: -4.38
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7