7-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dimethyl-1H-indole

• ChemBase ID: 584246
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CC(c2c(cn[nH]2)CC)CCC1)C)C
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C21H26N4O/c1-4-15-11-22-24-19(15)16-7-6-10-25(12-16)21(26)18-9-5-8-17-13(2)14(3)23-20(17)18/h5,8-9,11,16,23H,4,6-7,10,12H2,1-3H3,(H,22,24)
• InChIKey: KHUVLYGIEQHDEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dimethyl-1H-indole
• IUPAC Traditional name: 7-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2,3-dimethyl-1H-indole
• Synonyms: 7-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2,3-dimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.196149
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4998138
• LogD (pH = 7.4): 3.4999485
• Log P: 3.4999504
• Molar Refractivity: 106.1781 cm^3
• Polarizability: 40.390423 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.93
• LOG S: -4.26
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3