5-(1H-indol-1-ylmethyl)-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 558670
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C21H27N5O2/c1-21(2,26-9-11-28-12-10-26)15-22-20(27)18-13-17(23-24-18)14-25-8-7-16-5-3-4-6-19(16)25/h3-8,13H,9-12,14-15H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: VFGXATVMAWBTOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-1-ylmethyl)-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(indol-1-ylmethyl)-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-indol-1-ylmethyl)-N-[2-methyl-2-(4-morpholinyl)propyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.691591
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2546325
• LogD (pH = 7.4): 2.1413705
• Log P: 2.2018046
• Molar Refractivity: 109.9724 cm^3
• Polarizability: 42.756344 Å^3
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.15
• LOG S: -4.31
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 6