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

• ChemBase ID: 848481
• Molecular Formular: C20H19ClN4O
• Molecular Mass: 366.84406
• Monoisotopic Mass: 366.12473893
• SMILES: n1c(cc([nH]1)CN(C(=O)C1Nc2c(C1)cc(cc2)Cl)C)c1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)CC(N2)C(=O)N(Cc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H19ClN4O/c1-25(12-16-11-18(24-23-16)13-5-3-2-4-6-13)20(26)19-10-14-9-15(21)7-8-17(14)22-19/h2-9,11,19,22H,10,12H2,1H3,(H,23,24)
• InChIKey: YVUYLCFPDUYWFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.114732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4018884
• LogD (pH = 7.4): 3.402038
• Log P: 3.4020402
• Molar Refractivity: 104.7534 cm^3
• Polarizability: 40.35086 Å^3
• Polar Surface Area: 61.02 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: 2.73
• LOG S: -4.21
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4