1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 639050
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CCn1nc(cc1)C)c1ccccc1
• Canonical SMILES: Cc1ccn(n1)CCn1nc(n(c1=O)c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C20H26N6O/c1-16-9-12-24(22-16)13-14-25-20(27)26(18-5-3-2-4-6-18)19(23-25)15-17-7-10-21-11-8-17/h2-6,9,12,17,21H,7-8,10-11,13-15H2,1H3
• InChIKey: BVEVWNWZFWGPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-[2-(3-methylpyrazol-1-yl)ethyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• Synonyms: 2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0340339
• LogD (pH = 7.4): -0.57600135
• Log P: 2.1985826
• Molar Refractivity: 115.3272 cm^3
• Polarizability: 40.03185 Å^3
• Polar Surface Area: 65.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -3.8
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6