2-(2H-1,2,3-benzotriazol-2-yl)-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 330823
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: CC(c1cc([nH]n1)C1CCN(CC1)C(=O)Cn1nc2c(n1)cccc2)C
• InChI: InChI=1S/C19H24N6O/c1-13(2)17-11-18(21-20-17)14-7-9-24(10-8-14)19(26)12-25-22-15-5-3-4-6-16(15)23-25/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,20,21)
• InChIKey: YGDTVFMQAXOARV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 2-{2-[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-2H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.736057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.396495
• LogD (pH = 7.4): 2.3972788
• Log P: 2.3972888
• Molar Refractivity: 111.5168 cm^3
• Polarizability: 38.97906 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -4.73
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4