N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-chloro-2,3-dihydro-1H-indole-2-carboxamide

• ChemBase ID: 760918
• Molecular Formular: C20H19ClN4O
• Molecular Mass: 366.84406
• Monoisotopic Mass: 366.12473893
• SMILES: N1C(C(=O)NCc2cn(nc2)Cc2ccccc2)Cc2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CC(N2)C(=O)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C20H19ClN4O/c21-17-6-7-18-16(8-17)9-19(24-18)20(26)22-10-15-11-23-25(13-15)12-14-4-2-1-3-5-14/h1-8,11,13,19,24H,9-10,12H2,(H,22,26)
• InChIKey: DQLXJLVNHIQXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-chloro-2,3-dihydro-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-5-chloro-2,3-dihydro-1H-indole-2-carboxamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-chloroindoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443742
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0733483
• LogD (pH = 7.4): 3.0734353
• Log P: 3.0734365
• Molar Refractivity: 115.0436 cm^3
• Polarizability: 38.91767 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.0
• LOG S: -3.58
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5