[1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 270922
• Molecular Formular: C12H23N5
• Molecular Mass: 237.34452
• Monoisotopic Mass: 237.19534576
• SMILES: c1(n(nc(c1CN)C)C)N1CCN(CCC1)C
• Canonical SMILES: NCc1c(C)nn(c1N1CCCN(CC1)C)C
• InChI: InChI=1S/C12H23N5/c1-10-11(9-13)12(16(3)14-10)17-6-4-5-15(2)7-8-17/h4-9,13H2,1-3H3
• InChIKey: DWRDHNCNNSCZCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: [1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)pyrazol-4-yl]methanamine
• Synonyms: [1,3-dimethyl-5-(4-methyl-1,4-diazepan-1-yl)-1H-pyrazol-4-yl]methanamine

Database IDs

• MDL Number: MFCD11191702
• PubChem SID: 164326832
• PubChem CID: 28965315

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.77087
• LogD (pH = 7.4): -2.479526
• Log P: -0.23734133
• Molar Refractivity: 82.6237 cm^3
• Polarizability: 27.002626 Å^3
• Polar Surface Area: 50.32 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.302

Product Information

• Purity: 95%