3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

• ChemBase ID: 817377
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H29N3O2/c1-21(2,26)12-11-15-7-6-8-16(13-15)20(25)24(3)14-19-17-9-4-5-10-18(17)22-23-19/h6-8,13,26H,4-5,9-12,14H2,1-3H3,(H,22,23)
• InChIKey: DQHWSCGSDDLUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101707
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.260635
• LogD (pH = 7.4): 3.2607455
• Log P: 3.260747
• Molar Refractivity: 105.4502 cm^3
• Polarizability: 39.47032 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -3.8
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6