1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 557226
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCN(Cc2ncccc2C)CC1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H29N5O/c1-15-6-5-9-21-19(15)14-24-10-12-25(13-11-24)20(26)8-7-18-16(2)22-23(4)17(18)3/h5-6,9H,7-8,10-14H2,1-4H3
• InChIKey: XFOCXLNJULWYKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• Synonyms: 1-[(3-methyl-2-pyridinyl)methyl]-4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.82938284
• LogD (pH = 7.4): 1.3887962
• Log P: 1.4035773
• Molar Refractivity: 115.2516 cm^3
• Polarizability: 39.615494 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.22
• LOG S: -1.53
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5