6-chloro-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 360201
• Molecular Formular: C18H20ClN5
• Molecular Mass: 341.8379
• Monoisotopic Mass: 341.14072335
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)Cc1nn2c(c1)CNCC2
• Canonical SMILES: Clc1cccc2c1[nH]c1c2CN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H20ClN5/c19-16-3-1-2-14-15-11-23(6-4-17(15)21-18(14)16)10-12-8-13-9-20-5-7-24(13)22-12/h1-3,8,20-21H,4-7,9-11H2
• InChIKey: GQQFVIKFUYXSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 6-chloro-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H,3H,4H,5H-pyrido[4,3-b]indole
• Synonyms: 6-chloro-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.822188
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3610625
• LogD (pH = 7.4): 1.4600321
• Log P: 1.8892674
• Molar Refractivity: 107.9398 cm^3
• Polarizability: 38.134613 Å^3
• Polar Surface Area: 48.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.62
• LOG S: -2.07
• Polar Surface Area: 48.88 Å^2
• Rotatable Bonds: 2