3-(1H-indol-3-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide

• ChemBase ID: 317288
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H24N4O/c25-20(10-9-14-13-22-17-7-3-1-5-15(14)17)21-12-11-19-16-6-2-4-8-18(16)23-24-19/h1,3,5,7,13,22H,2,4,6,8-12H2,(H,21,25)(H,23,24)
• InChIKey: QHSSEHNAENQAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(1H-indol-3-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide
• Synonyms: 3-(1H-indol-3-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Log P: 2.9058464
• Molar Refractivity: 99.8733 cm^3
• Polarizability: 38.83918 Å^3
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.498332
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.9049656
• LogD (pH = 7.4): 2.9058352

供应商提供(Chembridge)

• Log P: 2.09
• LOG S: -3.44
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 3