2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-2-(4-methyl-1,4-diazepan-1-yl)acetic acid

• ChemBase ID: 649910
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)C(N1CCN(CCC1)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)C(N1CCCN(CC1)C)C(=O)O
• InChI: InChI=1S/C19H26N4O3/c1-21-8-3-9-22(11-10-21)18(19(24)25)16-12-20-23(14-16)13-15-4-6-17(26-2)7-5-15/h4-7,12,14,18H,3,8-11,13H2,1-2H3,(H,24,25)
• InChIKey: ARSZFDXCRQKLLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-2-(4-methyl-1,4-diazepan-1-yl)acetic acid
• IUPAC Traditional name: {1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}(4-methyl-1,4-diazepan-1-yl)acetic acid
• Synonyms: [1-(4-methoxybenzyl)-1H-pyrazol-4-yl](4-methyl-1,4-diazepan-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3059257
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3383193
• LogD (pH = 7.4): -1.2313547
• Log P: -1.2298691
• Molar Refractivity: 111.3253 cm^3
• Polarizability: 38.575684 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.17
• LOG S: -4.88
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6