1-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-(dimethyl-1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 443297
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)Cn1nc(nc1C)C)C2C1CCCCC1
• Canonical SMILES: Cc1nn(c(n1)C)CC(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H29N5O/c1-15-24-16(2)28(26-15)14-21(29)27-13-12-19-18-10-6-7-11-20(18)25-22(19)23(27)17-8-4-3-5-9-17/h6-7,10-11,17,23,25H,3-5,8-9,12-14H2,1-2H3
• InChIKey: YWVQUCUCADMBAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-(dimethyl-1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-(dimethyl-1,2,4-triazol-1-yl)ethanone
• Synonyms: 1-cyclohexyl-2-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.284539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4232395
• LogD (pH = 7.4): 3.4240317
• Log P: 3.4240417
• Molar Refractivity: 125.2022 cm^3
• Polarizability: 44.58225 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.93
• LOG S: -6.0
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3