1-methyl-5-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 336485
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 335.19573969
• SMILES: c12c(nn(c1CCN(C2)C(=O)CN1CCN(CCC1)C)C)C(=O)O
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C16H25N5O3/c1-18-5-3-6-20(9-8-18)11-14(22)21-7-4-13-12(10-21)15(16(23)24)17-19(13)2/h3-11H2,1-2H3,(H,23,24)
• InChIKey: KLHFIVFMOUIFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-methyl-5-[(4-methyl-1,4-diazepan-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0084617
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6068711
• LogD (pH = 7.4): -3.6082885
• Log P: -3.594479
• Molar Refractivity: 102.3015 cm^3
• Polarizability: 34.34765 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.62
• LOG S: -2.43
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 3