1-cycloheptyl-N-[1-(pyridin-3-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 526658
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCCCCC1)Cc1cccnc1
• InChI: InChI=1S/C18H25N5O/c1-14(11-15-7-6-10-19-12-15)20-18(24)17-13-23(22-21-17)16-8-4-2-3-5-9-16/h6-7,10,12-14,16H,2-5,8-9,11H2,1H3,(H,20,24)
• InChIKey: JYOLTIQCAHSZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-N-[1-(pyridin-3-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-cycloheptyl-N-[1-(pyridin-3-yl)propan-2-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-cycloheptyl-N-[1-methyl-2-(3-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.835609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8457246
• LogD (pH = 7.4): 2.9349587
• Log P: 2.9362729
• Molar Refractivity: 104.1662 cm^3
• Polarizability: 35.40804 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.22
• LOG S: -4.78
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5