2-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol

• ChemBase ID: 559967
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: n1(c(nnc1C1CCN(C(CO)CO)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: OCC(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)CO
• InChI: InChI=1S/C17H26N6O2/c24-10-15(11-25)22-6-3-13(4-7-22)17-20-19-16(23(17)14-1-2-14)9-21-8-5-18-12-21/h5,8,12-15,24-25H,1-4,6-7,9-11H2
• InChIKey: PQFBVCRXZMJMPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol
• IUPAC Traditional name: 2-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol
• Synonyms: 2-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.738379
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.3979564
• LogD (pH = 7.4): -2.1602216
• Log P: -1.224336
• Molar Refractivity: 95.5498 cm^3
• Polarizability: 35.881565 Å^3
• Polar Surface Area: 92.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.17
• LOG S: -1.88
• Polar Surface Area: 92.23 Å^2
• Rotatable Bonds: 7