4-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine

• ChemBase ID: 833283
• Molecular Formular: C18H23N9
• Molecular Mass: 365.43552
• Monoisotopic Mass: 365.20764178
• SMILES: c1(n(c(nn1)C1CCN(c2cc(ncn2)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: Cc1ncnc(c1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H23N9/c1-13-8-16(21-11-20-13)25-6-4-14(5-7-25)18-24-23-17(27(18)15-2-3-15)9-26-12-19-10-22-26/h8,10-12,14-15H,2-7,9H2,1H3
• InChIKey: LYPDNZHFTBDUPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine
• IUPAC Traditional name: 4-{4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine
• Synonyms: 4-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.15725648
• LogD (pH = 7.4): 0.4100185
• Log P: 0.42567283
• Molar Refractivity: 115.5888 cm^3
• Polarizability: 37.40917 Å^3
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.57
• LOG S: -2.69
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 5