(1R,3R)-N1-(6-phenylpyridazin-3-yl)cyclopentane-1,3-diamine

• ChemBase ID: 541125
• Molecular Formular: C15H18N4
• Molecular Mass: 254.33022
• Monoisotopic Mass: 254.1531466
• SMILES: n1nc(N[C@H]2C[C@H](N)CC2)ccc1c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)Nc1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C15H18N4/c16-12-6-7-13(10-12)17-15-9-8-14(18-19-15)11-4-2-1-3-5-11/h1-5,8-9,12-13H,6-7,10,16H2,(H,17,19)/t12-,13-/m1/s1
• InChIKey: SNSGIIXGBOLAIZ-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R)-N1-(6-phenylpyridazin-3-yl)cyclopentane-1,3-diamine
• IUPAC Traditional name: (1R,3R)-N1-(6-phenylpyridazin-3-yl)cyclopentane-1,3-diamine
• Synonyms: (1R*,3R*)-N-(6-phenylpyridazin-3-yl)cyclopentane-1,3-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.550571
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3637593
• LogD (pH = 7.4): -0.8410108
• Log P: 1.6644223
• Molar Refractivity: 78.7325 cm^3
• Polarizability: 30.690042 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.61
• LOG S: -1.42
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3