3-[4-({methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase ID: 374948
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1cn(nc1)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C15H23N5O2/c1-11-14(12(2)19(4)17-11)10-18(3)8-13-7-16-20(9-13)6-5-15(21)22/h7,9H,5-6,8,10H2,1-4H3,(H,21,22)
• InChIKey: FTXNOYULTBKDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-({methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[4-({methyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)pyrazol-1-yl]propanoic acid
• Synonyms: 3-[4-({methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7948372
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.140212
• LogD (pH = 7.4): -2.406409
• Log P: -2.1472538
• Molar Refractivity: 107.5453 cm^3
• Polarizability: 31.929976 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -3.9
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 7