4-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 723603
• Molecular Formular: C12H17N5O2
• Molecular Mass: 263.29568
• Monoisotopic Mass: 263.13822481
• SMILES: c1(c(c[nH]n1)CN(CCc1cn(nc1)C)C)C(=O)O
• Canonical SMILES: CN(Cc1c[nH]nc1C(=O)O)CCc1cnn(c1)C
• InChI: InChI=1S/C12H17N5O2/c1-16(4-3-9-5-14-17(2)7-9)8-10-6-13-15-11(10)12(18)19/h5-7H,3-4,8H2,1-2H3,(H,13,15)(H,18,19)
• InChIKey: DBLOAHGBBUSUMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-({methyl[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9031007
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0278423
• LogD (pH = 7.4): -2.0570133
• Log P: -2.028084
• Molar Refractivity: 83.4433 cm^3
• Polarizability: 26.500921 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.39
• LOG S: -2.1
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6