5-(4-formyl-1,4-diazepan-1-yl)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 647104
• Molecular Formular: C23H31N5O2
• Molecular Mass: 409.52454
• Monoisotopic Mass: 409.24777526
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C=O)CCC1)C)C(=O)NCCc1ccccc1
• Canonical SMILES: O=CN1CCCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C23H31N5O2/c1-26-21-9-8-19(28-13-5-12-27(17-29)14-15-28)16-20(21)22(25-26)23(30)24-11-10-18-6-3-2-4-7-18/h2-4,6-7,17,19H,5,8-16H2,1H3,(H,24,30)
• InChIKey: CBMPRNCSKQNQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-formyl-1,4-diazepan-1-yl)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-(4-formyl-1,4-diazepan-1-yl)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(4-formyl-1,4-diazepan-1-yl)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6283247
• LogD (pH = 7.4): 1.0597298
• Log P: 1.4980577
• Molar Refractivity: 129.5383 cm^3
• Polarizability: 44.556297 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -3.88
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5