5-methyl-3-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-1H-indole-2-carboxylic acid

• ChemBase ID: 659180
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(CN1CCC(CC1)c1[nH]nc(c1)C(C)C)c([nH]2)C(=O)O
• InChI: InChI=1S/C22H28N4O2/c1-13(2)19-11-20(25-24-19)15-6-8-26(9-7-15)12-17-16-10-14(3)4-5-18(16)23-21(17)22(27)28/h4-5,10-11,13,15,23H,6-9,12H2,1-3H3,(H,24,25)(H,27,28)
• InChIKey: UZAHZSRBXCJJJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-{[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid
• Synonyms: 3-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3562553
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1633654
• LogD (pH = 7.4): 1.1628548
• Log P: 1.1651609
• Molar Refractivity: 112.0825 cm^3
• Polarizability: 43.244343 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.83
• LOG S: -5.25
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 5