3-[3-({[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 767122
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1(cc(c2c1cccc2)CNC(c1n(ncc1)C)COC)CCC(=O)N
• Canonical SMILES: COCC(c1ccnn1C)NCc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C19H25N5O2/c1-23-18(7-9-22-23)16(13-26-2)21-11-14-12-24(10-8-19(20)25)17-6-4-3-5-15(14)17/h3-7,9,12,16,21H,8,10-11,13H2,1-2H3,(H2,20,25)
• InChIKey: NINNKFBPCUTFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.461485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3881965
• LogD (pH = 7.4): 0.3179762
• Log P: 0.847212
• Molar Refractivity: 112.0026 cm^3
• Polarizability: 40.005 Å^3
• Polar Surface Area: 87.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.06
• LOG S: -3.15
• Polar Surface Area: 87.1 Å^2
• Rotatable Bonds: 9