5-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1H-1,2,4-triazol-3-amine

• ChemBase ID: 864177
• Molecular Formular: C12H17N5O
• Molecular Mass: 247.29628
• Monoisotopic Mass: 247.14331019
• SMILES: c1(nc(n[nH]1)N)C(=O)N1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1[nH]nc(n1)N)C
• InChI: InChI=1S/C12H17N5O/c1-3-5-9-7-4-6-8(2)17(9)11(18)10-14-12(13)16-15-10/h3-4,6,8-9H,1,5,7H2,2H3,(H3,13,14,15,16)/t8-,9-/m1/s1
• InChIKey: XZBIIMGTMLCERP-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-1H-1,2,4-triazol-3-amine
• Synonyms: 5-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-1H-1,2,4-triazol-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.798819
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2547851
• LogD (pH = 7.4): 1.1152536
• Log P: 1.2569126
• Molar Refractivity: 73.0262 cm^3
• Polarizability: 25.619446 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.62
• LOG S: -1.53
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3