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

• ChemBase ID: 833120
• Molecular Formular: C19H24N8
• Molecular Mass: 364.44746
• Monoisotopic Mass: 364.21239281
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Cc1nccc(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H24N8/c1-14-21-7-4-17(22-14)26-9-5-15(6-10-26)19-24-23-18(27(19)16-2-3-16)12-25-11-8-20-13-25/h4,7-8,11,13,15-16H,2-3,5-6,9-10,12H2,1H3
• InChIKey: NXRUZWSEPMFWOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.2928612
• LogD (pH = 7.4): 1.0836618
• Log P: 1.1853392
• Molar Refractivity: 105.3957 cm^3
• Polarizability: 38.273777 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.1
• LOG S: -3.08
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5