2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

• ChemBase ID: 762545
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H29N7O/c1-14-9-18(20)26(22-14)13-19(27)21-11-15-10-17-12-24(7-8-25(17)23-15)16-5-3-2-4-6-16/h9-10,16H,2-8,11-13,20H2,1H3,(H,21,27)
• InChIKey: CCYDVYYBIDZSNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• IUPAC Traditional name: 2-(5-amino-3-methylpyrazol-1-yl)-N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• Synonyms: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.362053
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8060818
• LogD (pH = 7.4): -0.07455279
• Log P: 0.4105064
• Molar Refractivity: 126.7693 cm^3
• Polarizability: 39.73882 Å^3
• Polar Surface Area: 94.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.36
• LOG S: -2.22
• Polar Surface Area: 94.0 Å^2
• Rotatable Bonds: 5