4-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1,5-dimethyl-1H-pyrazole

• ChemBase ID: 676051
• Molecular Formular: C17H19ClN4
• Molecular Mass: 314.81256
• Monoisotopic Mass: 314.12982431
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)Cc1c(n(nc1)C)C
• Canonical SMILES: Cn1ncc(c1C)CN1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C17H19ClN4/c1-11-12(8-19-21(11)2)9-22-7-6-16-14(10-22)13-4-3-5-15(18)17(13)20-16/h3-5,8,20H,6-7,9-10H2,1-2H3
• InChIKey: YBIKAUDYXULHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-({6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1,5-dimethylpyrazole
• Synonyms: 6-chloro-2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.822208
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8634398
• LogD (pH = 7.4): 2.6695058
• Log P: 2.700532
• Molar Refractivity: 102.4552 cm^3
• Polarizability: 35.421524 Å^3
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.94
• LOG S: -3.0
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 2