3-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-(1-methyl-1H-indazol-5-yl)benzamide

• ChemBase ID: 382428
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n1n(c2c(c1)cc(NC(=O)c1cc(CN3CCN(CCC3)C)ccc1)cc2)C
• Canonical SMILES: CN1CCCN(CC1)Cc1cccc(c1)C(=O)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C22H27N5O/c1-25-9-4-10-27(12-11-25)16-17-5-3-6-18(13-17)22(28)24-20-7-8-21-19(14-20)15-23-26(21)2/h3,5-8,13-15H,4,9-12,16H2,1-2H3,(H,24,28)
• InChIKey: HUSBUCVWCKLMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-(1-methyl-1H-indazol-5-yl)benzamide
• IUPAC Traditional name: 3-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-(1-methylindazol-5-yl)benzamide
• Synonyms: 3-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-(1-methyl-1H-indazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.467147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.92899555
• LogD (pH = 7.4): 0.6707205
• Log P: 2.3603446
• Molar Refractivity: 126.2808 cm^3
• Polarizability: 44.252247 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -3.47
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4