3-(3-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]methyl}-1H-indol-1-yl)propanamide

• ChemBase ID: 500774
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1cn(c2c1cccc2)CCC(=O)N)C(C)C
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H31N5O/c1-15(2)27(14-20-16(3)24-25(5)17(20)4)13-18-12-26(11-10-22(23)28)21-9-7-6-8-19(18)21/h6-9,12,15H,10-11,13-14H2,1-5H3,(H2,23,28)
• InChIKey: OLSYTTVAFSQKTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]methyl}-1H-indol-1-yl)propanamide
• IUPAC Traditional name: 3-[3-({isopropyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({isopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.309805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7514024
• LogD (pH = 7.4): 0.88212454
• Log P: 2.4017818
• Molar Refractivity: 125.6147 cm^3
• Polarizability: 44.70078 Å^3
• Polar Surface Area: 69.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -4.11
• Polar Surface Area: 69.08 Å^2
• Rotatable Bonds: 8