2-amino-1-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2,3-dimethylbutan-1-one

• ChemBase ID: 576799
• Molecular Formular: C18H23ClN4O
• Molecular Mass: 346.85442
• Monoisotopic Mass: 346.15603906
• SMILES: c12c(n[nH]c2CCN(C(=O)C(N)(C(C)C)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)C(C(C)C)(N)C
• InChI: InChI=1S/C18H23ClN4O/c1-11(2)18(3,20)17(24)23-9-8-15-14(10-23)16(22-21-15)12-4-6-13(19)7-5-12/h4-7,11H,8-10,20H2,1-3H3,(H,21,22)
• InChIKey: PTCDKURRKVCIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2,3-dimethylbutan-1-one
• IUPAC Traditional name: 2-amino-1-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2,3-dimethylbutan-1-one
• Synonyms: (1-{[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-1,2-dimethylpropyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.05234922
• LogD (pH = 7.4): 1.4093266
• Log P: 2.778925
• Molar Refractivity: 96.9883 cm^3
• Polarizability: 38.521835 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.08
• LOG S: -4.36
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3