1-methyl-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazine-2-carboxylic acid

• ChemBase ID: 579245
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: C1(CN(C(=O)CCc2n[nH]c3c2CCCC3)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H24N4O3/c1-19-8-9-20(10-14(19)16(22)23)15(21)7-6-13-11-4-2-3-5-12(11)17-18-13/h14H,2-10H2,1H3,(H,17,18)(H,22,23)
• InChIKey: LTBKSKYMSWGZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazine-2-carboxylic acid
• Synonyms: 1-methyl-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8082627
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.078936
• LogD (pH = 7.4): -2.2413414
• Log P: -2.0778353
• Molar Refractivity: 86.2395 cm^3
• Polarizability: 32.761185 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.34
• LOG S: -4.75
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4