N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide

• ChemBase ID: 535696
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C20H27N5O2/c1-4-25-14(3)20(13(2)22-25)21-18(26)12-23-9-15-8-16(11-23)17-6-5-7-19(27)24(17)10-15/h5-7,15-16H,4,8-12H2,1-3H3,(H,21,26)
• InChIKey: ZFOLDGZZIIJLNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetamide
• IUPAC Traditional name: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetamide
• Synonyms: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1S,5R)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.426499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1253301
• LogD (pH = 7.4): 0.04619131
• Log P: 0.13107905
• Molar Refractivity: 119.9781 cm^3
• Polarizability: 39.48023 Å^3
• Polar Surface Area: 70.47 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: -0.09
• LOG S: -3.13
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 4