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

• ChemBase ID: 848196
• Molecular Formular: C21H19ClN4O
• Molecular Mass: 378.85476
• Monoisotopic Mass: 378.12473893
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1nn(cc1)C)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(CNC(=O)c2ccn(n2)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C21H19ClN4O/c1-13-17-11-16(22)10-15(12-23-21(27)18-8-9-26(2)25-18)20(17)24-19(13)14-6-4-3-5-7-14/h3-11,24H,12H2,1-2H3,(H,23,27)
• InChIKey: FZLSJOCNXBWJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.093137
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.369199
• LogD (pH = 7.4): 4.3692
• Log P: 4.3692
• Molar Refractivity: 119.1233 cm^3
• Polarizability: 42.95757 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.77
• LOG S: -5.18
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 4