N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 333257
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1cc2c(non2)cc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C16H19N5O2/c1-10-13(11(2)21(3)18-10)5-7-16(22)17-9-12-4-6-14-15(8-12)20-23-19-14/h4,6,8H,5,7,9H2,1-3H3,(H,17,22)
• InChIKey: XHBJXBGDAYZWCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.169608
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3030636
• LogD (pH = 7.4): 1.3055518
• Log P: 1.3055836
• Molar Refractivity: 98.0195 cm^3
• Polarizability: 33.2338 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -2.52
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5