3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(trimethyl-1H-pyrazol-4-yl)benzamide

• ChemBase ID: 639623
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(c(n(nc1C)C)C)NC(=O)c1cc(CN2C[C@@H]3N[C@H](C2)CC3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N2)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H27N5O/c1-13-19(14(2)24(3)23-13)22-20(26)16-6-4-5-15(9-16)10-25-11-17-7-8-18(12-25)21-17/h4-6,9,17-18,21H,7-8,10-12H2,1-3H3,(H,22,26)/t17-,18+
• InChIKey: JLAOWVCCECYELT-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(trimethyl-1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(trimethylpyrazol-4-yl)benzamide
• Synonyms: 3-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-ylmethyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.547656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4764163
• LogD (pH = 7.4): -0.91735053
• Log P: 1.7547222
• Molar Refractivity: 116.4156 cm^3
• Polarizability: 39.51272 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.46
• LOG S: -2.17
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4