N-(1H-indazol-4-yl)-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzamide

• ChemBase ID: 549049
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c12c(NC(=O)c3cc(CN4CCC(=O)NCC4C)ccc3)cccc1[nH]nc2
• Canonical SMILES: O=C1CCN(C(CN1)C)Cc1cccc(c1)C(=O)Nc1cccc2c1cn[nH]2
• InChI: InChI=1S/C21H23N5O2/c1-14-11-22-20(27)8-9-26(14)13-15-4-2-5-16(10-15)21(28)24-18-6-3-7-19-17(18)12-23-25-19/h2-7,10,12,14H,8-9,11,13H2,1H3,(H,22,27)(H,23,25)(H,24,28)
• InChIKey: RDFOBJGPYNXWDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indazol-4-yl)-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(1H-indazol-4-yl)-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzamide
• Synonyms: N-1H-indazol-4-yl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.054029
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5002737
• LogD (pH = 7.4): 1.2123579
• Log P: 1.7063688
• Molar Refractivity: 110.102 cm^3
• Polarizability: 42.142834 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.6
• LOG S: -2.46
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4