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

• ChemBase ID: 361984
• Molecular Formular: C26H21N5O
• Molecular Mass: 419.47784
• Monoisotopic Mass: 419.17461032
• SMILES: c12C(N(C(=O)c3ccc(n4nccc4)cc3)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H21N5O/c32-26(18-9-11-19(12-10-18)31-16-5-15-28-31)30-17-13-21-20-6-1-2-7-22(20)29-24(21)25(30)23-8-3-4-14-27-23/h1-12,14-16,25,29H,13,17H2
• InChIKey: BAUGDGUVSQCDLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(1H-pyrazol-1-yl)benzoyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• IUPAC Traditional name: 2-{2-[4-(pyrazol-1-yl)benzoyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• Synonyms: 2-[4-(1H-pyrazol-1-yl)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): 3.9348757
• LogD (pH = 7.4): 3.9403403
• Log P: 3.9404104
• Molar Refractivity: 123.8565 cm^3
• Polarizability: 48.563614 Å^3
• Polar Surface Area: 66.81 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: 3.66
• LOG S: -7.17
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3