5-(1H-indol-1-ylmethyl)-N-methyl-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 706935
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)CCCN1CCOCC1
• InChI: InChI=1S/C21H27N5O2/c1-24(8-4-9-25-11-13-28-14-12-25)21(27)19-15-18(22-23-19)16-26-10-7-17-5-2-3-6-20(17)26/h2-3,5-7,10,15H,4,8-9,11-14,16H2,1H3,(H,22,23)
• InChIKey: RJMHAWQJPCDKNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(indol-1-ylmethyl)-N-methyl-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[3-(4-morpholinyl)propyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.593351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37166443
• LogD (pH = 7.4): 1.6655241
• Log P: 1.7882887
• Molar Refractivity: 110.6775 cm^3
• Polarizability: 42.756298 Å^3
• Polar Surface Area: 66.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -3.0
• Polar Surface Area: 66.39 Å^2
• Rotatable Bonds: 7