N-[2-(azepan-1-yl)-2-phenylethyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 848465
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C23H32N4O/c1-26-20-14-8-7-13-19(20)22(25-26)23(28)24-17-21(18-11-5-4-6-12-18)27-15-9-2-3-10-16-27/h4-6,11-12,21H,2-3,7-10,13-17H2,1H3,(H,24,28)
• InChIKey: GNZDFONOVGSUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.290483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2205865
• LogD (pH = 7.4): 2.9514883
• Log P: 4.17544
• Molar Refractivity: 125.1231 cm^3
• Polarizability: 43.344162 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -4.6
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5