N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide

• ChemBase ID: 643254
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(c(c(nn1C)CC)CC)NC(=O)c1ccc(CN2C(C(=O)NCC2)C)cc1
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)c1ccc(cc1)CN1CCNC(=O)C1C)C
• InChI: InChI=1S/C21H29N5O2/c1-5-17-18(6-2)24-25(4)19(17)23-21(28)16-9-7-15(8-10-16)13-26-12-11-22-20(27)14(26)3/h7-10,14H,5-6,11-13H2,1-4H3,(H,22,27)(H,23,28)
• InChIKey: WNYWXRLSXOWHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(4,5-diethyl-2-methylpyrazol-3-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide
• Synonyms: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.675223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7820206
• LogD (pH = 7.4): 2.575599
• Log P: 2.6055305
• Molar Refractivity: 122.4799 cm^3
• Polarizability: 41.769413 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -3.5
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6