1-[5-benzyl-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-methyl-1,4-diazepane

• ChemBase ID: 426805
• Molecular Formular: C23H33N5O2
• Molecular Mass: 411.54042
• Monoisotopic Mass: 411.26342532
• SMILES: c1(c2c(n(n1)CCOC)CCN(C2)Cc1ccccc1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1ccccc1)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C23H33N5O2/c1-25-10-6-11-27(14-13-25)23(29)22-20-18-26(17-19-7-4-3-5-8-19)12-9-21(20)28(24-22)15-16-30-2/h3-5,7-8H,6,9-18H2,1-2H3
• InChIKey: BPHSHEJJPYIWAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-benzyl-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-[5-benzyl-1-(2-methoxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-methyl-1,4-diazepane
• Synonyms: 5-benzyl-1-(2-methoxyethyl)-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.4452221
• LogD (pH = 7.4): 0.6963442
• Log P: 1.3421105
• Molar Refractivity: 131.873 cm^3
• Polarizability: 45.63454 Å^3
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.21
• LOG S: -1.54
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 5