2-[4-({8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-3-methyl-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 419418
• Molecular Formular: C18H21ClN4O
• Molecular Mass: 344.83854
• Monoisotopic Mass: 344.14038899
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)Cc1c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)CN1CCc2c(C1)c1cc(Cl)ccc1[nH]2)C
• InChI: InChI=1S/C18H21ClN4O/c1-12-13(10-23(21-12)6-7-24)9-22-5-4-18-16(11-22)15-8-14(19)2-3-17(15)20-18/h2-3,8,10,20,24H,4-7,9,11H2,1H3
• InChIKey: UBBIINRBLDNBMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-3-methyl-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-({8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-3-methylpyrazol-1-yl]ethanol
• Synonyms: 2-{4-[(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]-3-methyl-1H-pyrazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.255062
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2076733
• LogD (pH = 7.4): 1.9186592
• Log P: 1.9422388
• Molar Refractivity: 108.1893 cm^3
• Polarizability: 37.853832 Å^3
• Polar Surface Area: 57.08 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: 1.99
• LOG S: -2.41
• Polar Surface Area: 57.08 Å^2
• Rotatable Bonds: 4