3-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 601193
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c1([nH]nc(c1)C)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C17H20N4O/c1-9-5-13(16-14(6-9)11(3)12(4)19-16)8-18-17(22)15-7-10(2)20-21-15/h5-7,19H,8H2,1-4H3,(H,18,22)(H,20,21)
• InChIKey: ROKSTFUHCIFNEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8720255
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.452569
• LogD (pH = 7.4): 2.451328
• Log P: 2.4527566
• Molar Refractivity: 89.1207 cm^3
• Polarizability: 33.665535 Å^3
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.28
• LOG S: -3.31
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 3