2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid

• ChemBase ID: 526160
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c1(cn(nc1)CCC(C)C)C(N1CCN(c2ncccn2)CCC1)C(=O)O
• Canonical SMILES: CC(CCn1ncc(c1)C(N1CCCN(CC1)c1ncccn1)C(=O)O)C
• InChI: InChI=1S/C19H28N6O2/c1-15(2)5-10-25-14-16(13-22-25)17(18(26)27)23-8-4-9-24(12-11-23)19-20-6-3-7-21-19/h3,6-7,13-15,17H,4-5,8-12H2,1-2H3,(H,26,27)
• InChIKey: UDOGDHGFXJOVGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
• IUPAC Traditional name: [1-(3-methylbutyl)pyrazol-4-yl][4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
• Synonyms: [1-(3-methylbutyl)-1H-pyrazol-4-yl](4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.47546983
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.52911204
• LogD (pH = 7.4): -0.5677552
• Log P: -0.5294765
• Molar Refractivity: 115.7805 cm^3
• Polarizability: 39.42385 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.75
• LOG S: -6.33
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 7