2-[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indole

• ChemBase ID: 524937
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1[nH]c3c(c1)cccc3)C2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1cc2c([nH]1)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H25N5O2/c1-2-27-19-9-12-26(21(28)18-13-15-7-3-4-8-17(15)23-18)14-16(19)20(24-27)22(29)25-10-5-6-11-25/h3-4,7-8,13,23H,2,5-6,9-12,14H2,1H3
• InChIKey: SLZSRVQGKSVEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indole
• IUPAC Traditional name: 2-[1-ethyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indole
• Synonyms: 1-ethyl-5-(1H-indol-2-ylcarbonyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.321859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6199702
• LogD (pH = 7.4): 1.6199663
• Log P: 1.6199709
• Molar Refractivity: 123.4967 cm^3
• Polarizability: 42.643784 Å^3
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -5.98
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 2