N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide

• ChemBase ID: 399694
• Molecular Formular: C17H25N7O2
• Molecular Mass: 359.4261
• Monoisotopic Mass: 359.20697308
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)N1C(C(=O)NCC1)Cc1nc[nH]c1
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)N1CCNC(=O)C1Cc1nc[nH]c1)C
• InChI: InChI=1S/C17H25N7O2/c1-4-6-24-12(3)15(11(2)22-24)21-17(26)23-7-5-19-16(25)14(23)8-13-9-18-10-20-13/h9-10,14H,4-8H2,1-3H3,(H,18,20)(H,19,25)(H,21,26)
• InChIKey: YPWACLHPSIEMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: N-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide
• Synonyms: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2469
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.96039313
• LogD (pH = 7.4): -0.22779852
• Log P: -0.17747949
• Molar Refractivity: 109.6327 cm^3
• Polarizability: 36.443054 Å^3
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.03
• LOG S: -2.25
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 5