2-(5-{2-[cyclohexyl(methyl)amino]pyridin-3-yl}-3-methyl-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase ID: 367303
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(n(nc(n1)C)CC(=O)O)c1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1cccnc1N(C1CCCCC1)C)C
• InChI: InChI=1S/C17H23N5O2/c1-12-19-17(22(20-12)11-15(23)24)14-9-6-10-18-16(14)21(2)13-7-4-3-5-8-13/h6,9-10,13H,3-5,7-8,11H2,1-2H3,(H,23,24)
• InChIKey: IZTGLLGLDSCCNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{2-[cyclohexyl(methyl)amino]pyridin-3-yl}-3-methyl-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC Traditional name: (5-{2-[cyclohexyl(methyl)amino]pyridin-3-yl}-3-methyl-1,2,4-triazol-1-yl)acetic acid
• Synonyms: (5-{2-[cyclohexyl(methyl)amino]pyridin-3-yl}-3-methyl-1H-1,2,4-triazol-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6910632
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1921556
• LogD (pH = 7.4): -0.18519394
• Log P: 1.3799465
• Molar Refractivity: 113.5455 cm^3
• Polarizability: 34.897 Å^3
• Polar Surface Area: 84.14 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: 2.95
• LOG S: -3.73
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5