5-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 367703
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(nn2c(c1)CN(Cc1cnc(nc1)c1cc(ccc1)C)CCC2)C(=O)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C20H21N5O2/c1-14-4-2-5-16(8-14)19-21-10-15(11-22-19)12-24-6-3-7-25-17(13-24)9-18(23-25)20(26)27/h2,4-5,8-11H,3,6-7,12-13H2,1H3,(H,26,27)
• InChIKey: NCOTVIDQALSGCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC Traditional name: 5-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• Synonyms: 5-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1318722
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.28168797
• LogD (pH = 7.4): -0.51656204
• Log P: -0.28152534
• Molar Refractivity: 124.8914 cm^3
• Polarizability: 39.237324 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.34
• LOG S: -3.85
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4