N-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]-N'-(1H-pyrazol-5-yl)ethanediamide

• ChemBase ID: 224398
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: C(=O)(Nc1ccn[nH]1)C(=O)NC[C@H]1C2N(CCC1)CCCC2
• Canonical SMILES: O=C(C(=O)NC[C@@H]1CCCN2C1CCCC2)Nc1ccn[nH]1
• InChI: InChI=1S/C15H23N5O2/c21-14(15(22)18-13-6-7-17-19-13)16-10-11-4-3-9-20-8-2-1-5-12(11)20/h6-7,11-12H,1-5,8-10H2,(H,16,21)(H2,17,18,19,22)/t11-,12?/m0/s1
• InChIKey: FMOHRHZYUWIUEQ-PXYINDEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]-N'-(1H-pyrazol-5-yl)ethanediamide
• IUPAC Traditional name: N-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]-N'-(2H-pyrazol-3-yl)ethanediamide

Database IDs

• PubChem SID: 164280308
• PubChem CID: 51052351

CALCULATED PROPERTIES

• Acid pKa: 11.728809
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.9619787
• LogD (pH = 7.4): -1.6665708
• Log P: 0.4198556
• Molar Refractivity: 84.358 cm^3
• Polarizability: 31.745577 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds