N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 554993
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: N1(c2c(CC1)cccc2)CCCNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C22H24N4O/c27-22(20-8-3-6-18(16-20)17-26-14-5-12-24-26)23-11-4-13-25-15-10-19-7-1-2-9-21(19)25/h1-3,5-9,12,14,16H,4,10-11,13,15,17H2,(H,23,27)
• InChIKey: NOIGEANUPVVIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[3-(2,3-dihydroindol-1-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Polarizability: 40.45841 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.925483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1516924
• LogD (pH = 7.4): 3.2087307
• Log P: 3.2095084
• Molar Refractivity: 120.2417 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 1
• Log P: 2.71
• LOG S: -4.14