N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase ID: 768557
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Cc1c([nH]c2c1c(ccc2C)C)C)C
• Canonical SMILES: CN(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H28N4O/c1-12-8-9-13(2)21-20(12)17(14(3)22-21)10-19(26)24(6)11-18-15(4)23-25(7)16(18)5/h8-9,22H,10-11H2,1-7H3
• InChIKey: XYCNLCYWTHRQFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC Traditional name: N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• Synonyms: N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.964771
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0577624
• LogD (pH = 7.4): 3.0598083
• Log P: 3.0598345
• Molar Refractivity: 118.557 cm^3
• Polarizability: 41.093517 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.95
• LOG S: -4.29
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4