2-methyl-6-(2-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine

• ChemBase ID: 666755
• Molecular Formular: C24H27N5
• Molecular Mass: 385.50468
• Monoisotopic Mass: 385.22664589
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1n[nH]c(c1)C(C)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C24H27N5/c1-15(2)22-13-17(27-28-22)14-29-12-11-19-18-8-4-5-9-20(18)26-23(19)24(29)21-10-6-7-16(3)25-21/h4-10,13,15,24,26H,11-12,14H2,1-3H3,(H,27,28)
• InChIKey: KVJPAZKHZZCXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(2-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
• IUPAC Traditional name: 2-{2-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• Synonyms: 2-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0558004
• LogD (pH = 7.4): 4.1014643
• Log P: 4.102079
• Molar Refractivity: 117.0677 cm^3
• Polarizability: 45.97637 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.88
• LOG S: -5.91
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 3