N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 576823
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO)C
• InChI: InChI=1S/C19H24N4O2/c1-3-6-14-10-18(23(2)22-14)19(25)21-15(12-24)9-13-11-20-17-8-5-4-7-16(13)17/h4-5,7-8,10-11,15,20,24H,3,6,9,12H2,1-2H3,(H,21,25)/t15-/m0/s1
• InChIKey: NRJQGVQZHADZGZ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methyl-5-propylpyrazole-3-carboxamide
• Synonyms: N-[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4031515
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1533675
• LogD (pH = 7.4): 2.153458
• Log P: 2.1534593
• Molar Refractivity: 109.05 cm^3
• Polarizability: 38.118664 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.54
• LOG S: -3.0
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 7