2-chloro-5-(1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazol-4-yl)pyridine

• ChemBase ID: 856206
• Molecular Formular: C15H15ClN6
• Molecular Mass: 314.7728
• Monoisotopic Mass: 314.10467219
• SMILES: n1nc(cn1CC1(CC1)Cn1nccc1)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)c1nnn(c1)CC1(CC1)Cn1cccn1
• InChI: InChI=1S/C15H15ClN6/c16-14-3-2-12(8-17-14)13-9-22(20-19-13)11-15(4-5-15)10-21-7-1-6-18-21/h1-3,6-9H,4-5,10-11H2
• InChIKey: FOSCHPINSJCEPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazol-4-yl)pyridine
• IUPAC Traditional name: 2-chloro-5-(1-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-1,2,3-triazol-4-yl)pyridine
• Synonyms: 2-chloro-5-(1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.457208
• LogD (pH = 7.4): 2.4573433
• Log P: 2.457345
• Molar Refractivity: 106.6067 cm^3
• Polarizability: 32.973763 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.34
• LOG S: -2.64
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5