2-(4-chloro-1H-pyrazol-1-yl)-1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 496093
• Molecular Formular: C16H24ClN7O
• Molecular Mass: 365.86106
• Monoisotopic Mass: 365.1730861
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)Cn2ncc(c2)Cl)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)Cn1ncc(c1)Cl)C
• InChI: InChI=1S/C16H24ClN7O/c1-21(2)10-14-19-20-16(22(14)3)12-5-4-6-23(8-12)15(25)11-24-9-13(17)7-18-24/h7,9,12H,4-6,8,10-11H2,1-3H3
• InChIKey: KJAMRDRBQUSDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-pyrazol-1-yl)-1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-chloropyrazol-1-yl)-1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• Synonyms: 1-(5-{1-[(4-chloro-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2061304
• LogD (pH = 7.4): -0.21965182
• Log P: -0.16846466
• Molar Refractivity: 109.4867 cm^3
• Polarizability: 36.808815 Å^3
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.71
• LOG S: -2.47
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 5