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

• ChemBase ID: 605290
• Molecular Formular: C18H21ClN6O
• Molecular Mass: 372.85194
• Monoisotopic Mass: 372.146537
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1Cc2n(nc(c2)CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H21ClN6O/c1-12(26)20-9-13-8-14-10-24(6-7-25(14)21-13)11-16-18-15(19)4-3-5-17(18)23(2)22-16/h3-5,8H,6-7,9-11H2,1-2H3,(H,20,26)
• InChIKey: NJYUZXTXAKPDHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.04
• LOG S: -3.26
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 122.9339 cm^3
• Polarizability: 39.493767 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.050214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09241868
• LogD (pH = 7.4): 0.9390121
• Log P: 0.9737934