4-[2-(5-methyl-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-1H-pyrazol-1-yl)ethyl]morpholine

• ChemBase ID: 438261
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)Cc1c(n(nc1)CCN1CCOCC1)C
• Canonical SMILES: Cc1c(cnn1CCN1CCOCC1)CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H29N5O/c1-17-18(14-23-27(17)9-8-25-10-12-28-13-11-25)15-26-7-6-22-20(16-26)19-4-2-3-5-21(19)24-22/h2-5,14,24H,6-13,15-16H2,1H3
• InChIKey: UAEIUPMKENTHJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(5-methyl-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-1H-pyrazol-1-yl)ethyl]morpholine
• IUPAC Traditional name: 4-[2-(5-methyl-4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}pyrazol-1-yl)ethyl]morpholine
• Synonyms: 2-{[5-methyl-1-(2-morpholin-4-ylethyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.916148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7756397
• LogD (pH = 7.4): 1.6840024
• Log P: 1.8966314
• Molar Refractivity: 124.744 cm^3
• Polarizability: 44.25424 Å^3
• Polar Surface Area: 49.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.02
• Polar Surface Area: 49.32 Å^2
• Rotatable Bonds: 5