N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 417022
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1n(c2c(c1CNC(=O)c1cc(C3CNCC3)ccc1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)c1cccc(c1)C1CNCC1
• InChI: InChI=1S/C21H24N4O/c1-2-25-20-9-4-3-8-18(20)19(24-25)14-23-21(26)16-7-5-6-15(12-16)17-10-11-22-13-17/h3-9,12,17,22H,2,10-11,13-14H2,1H3,(H,23,26)
• InChIKey: SXLXIQRSHBESSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-[(1-ethylindazol-3-yl)methyl]-3-(pyrrolidin-3-yl)benzamide
• Synonyms: N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.780935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.84327966
• LogD (pH = 7.4): -0.6437135
• Log P: 2.395503
• Molar Refractivity: 114.8462 cm^3
• Polarizability: 40.618927 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -4.0
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5