2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5-(propan-2-yl)pyrimidine

• ChemBase ID: 616430
• Molecular Formular: C20H28N8
• Molecular Mass: 380.48992
• Monoisotopic Mass: 380.24369294
• SMILES: c1(n(c(nn1)C1CCN(c2ncc(cn2)C(C)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncc(cn1)C(C)C)Cn1cccn1
• InChI: InChI=1S/C20H28N8/c1-4-28-18(14-27-9-5-8-23-27)24-25-19(28)16-6-10-26(11-7-16)20-21-12-17(13-22-20)15(2)3/h5,8-9,12-13,15-16H,4,6-7,10-11,14H2,1-3H3
• InChIKey: WVNAZCDLPCJHSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 2-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-5-isopropylpyrimidine
• Synonyms: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5-isopropylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1993697
• LogD (pH = 7.4): 2.2013776
• Log P: 2.2014034
• Molar Refractivity: 123.1839 cm^3
• Polarizability: 40.83009 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.95
• LOG S: -4.49
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 6