4-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-1-methylpiperazine-2-carboxylic acid

• ChemBase ID: 664574
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C16H19N5O3/c1-20-7-8-21(9-11(20)16(23)24)15(22)13-12(14(17)19-18-13)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,23,24)(H3,17,18,19)
• InChIKey: PKFRMVJTCZEHQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-1-methylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-1-methylpiperazine-2-carboxylic acid
• Synonyms: 4-[(5-amino-4-phenyl-1H-pyrazol-3-yl)carbonyl]-1-methylpiperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8083838
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.2625158
• LogD (pH = 7.4): -2.4957216
• Log P: -2.2596464
• Molar Refractivity: 89.2151 cm^3
• Polarizability: 34.434742 Å^3
• Polar Surface Area: 115.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.7
• LOG S: -4.38
• Polar Surface Area: 115.55 Å^2
• Rotatable Bonds: 3