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

• ChemBase ID: 549275
• Molecular Formular: C18H23N9O
• Molecular Mass: 381.43492
• Monoisotopic Mass: 381.2025564
• SMILES: c1(n(c(nn1)C1CCN(c2nc(ccn2)OC)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H23N9O/c1-28-16-4-7-20-18(22-16)25-8-5-13(6-9-25)17-24-23-15(27(17)14-2-3-14)10-26-12-19-11-21-26/h4,7,11-14H,2-3,5-6,8-10H2,1H3
• InChIKey: VFFKUHWSOMYQMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.76445264
• LogD (pH = 7.4): 0.8147357
• Log P: 0.8154174
• Molar Refractivity: 117.4065 cm^3
• Polarizability: 38.202366 Å^3
• Polar Surface Area: 99.67 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 0
• Log P: 0.85
• LOG S: -2.71
• Polar Surface Area: 99.67 Å^2