N-[1-(3,5-difluorophenyl)cyclopropyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 342783
• Molecular Formular: C18H21F2N5O
• Molecular Mass: 361.3890464
• Monoisotopic Mass: 361.17141676
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NC1(c2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(F)cc(c1)C1(CC1)NC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C18H21F2N5O/c19-14-6-13(7-15(20)8-14)18(3-4-18)22-17(26)16-11-25(24-23-16)10-12-2-1-5-21-9-12/h6-8,11-12,21H,1-5,9-10H2,(H,22,26)
• InChIKey: ZUAKXKAAQDJYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-difluorophenyl)cyclopropyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[1-(3,5-difluorophenyl)cyclopropyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[1-(3,5-difluorophenyl)cyclopropyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.306209
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.205338
• LogD (pH = 7.4): -0.73006785
• Log P: 1.7581064
• Molar Refractivity: 103.9433 cm^3
• Polarizability: 34.694214 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -3.16
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5