2-{2-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine

• ChemBase ID: 503961
• Molecular Formular: C27H23N5O
• Molecular Mass: 433.50442
• Monoisotopic Mass: 433.19026038
• SMILES: c12C(N(C(=O)c3cc(Cn4nccc4)ccc3)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C27H23N5O/c33-27(20-8-5-7-19(17-20)18-31-15-6-14-29-31)32-16-12-22-21-9-1-2-10-23(21)30-25(22)26(32)24-11-3-4-13-28-24/h1-11,13-15,17,26,30H,12,16,18H2
• InChIKey: GHJMFUUUXPYPQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• IUPAC Traditional name: 2-{2-[3-(pyrazol-1-ylmethyl)benzoyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• Synonyms: 2-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.001324
• LogD (pH = 7.4): 4.006854
• Log P: 4.006925
• Molar Refractivity: 139.0108 cm^3
• Polarizability: 49.628914 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -7.15
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4