methyl[3-(1H-pyrazol-1-yl)propyl](pyridin-2-ylmethyl)amine

• ChemBase ID: 561308
• Molecular Formular: C13H18N4
• Molecular Mass: 230.30882
• Monoisotopic Mass: 230.1531466
• SMILES: n1n(ccc1)CCCN(Cc1ncccc1)C
• Canonical SMILES: CN(Cc1ccccn1)CCCn1cccn1
• InChI: InChI=1S/C13H18N4/c1-16(12-13-6-2-3-7-14-13)9-5-11-17-10-4-8-15-17/h2-4,6-8,10H,5,9,11-12H2,1H3
• InChIKey: GGNAJNCJNGXRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(1H-pyrazol-1-yl)propyl](pyridin-2-ylmethyl)amine
• IUPAC Traditional name: methyl[3-(pyrazol-1-yl)propyl](pyridin-2-ylmethyl)amine
• Synonyms: N-methyl-3-(1H-pyrazol-1-yl)-N-(pyridin-2-ylmethyl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2327162
• LogD (pH = 7.4): 0.5031745
• Log P: 1.0679827
• Molar Refractivity: 79.7794 cm^3
• Polarizability: 26.48846 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.12
• LOG S: 0.47
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6