1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-N,N-dimethylazepan-4-amine

• ChemBase ID: 553557
• Molecular Formular: C12H20ClN5O
• Molecular Mass: 285.7731
• Monoisotopic Mass: 285.13563797
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1n[nH]c(c1Cl)N)C
• InChI: InChI=1S/C12H20ClN5O/c1-17(2)8-4-3-6-18(7-5-8)12(19)10-9(13)11(14)16-15-10/h8H,3-7H2,1-2H3,(H3,14,15,16)
• InChIKey: DULHNKJHXAFOOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-N,N-dimethylazepan-4-amine
• IUPAC Traditional name: 1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-N,N-dimethylazepan-4-amine
• Synonyms: 1-[(5-amino-4-chloro-1H-pyrazol-3-yl)carbonyl]-N,N-dimethylazepan-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.418974
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.066754
• LogD (pH = 7.4): -1.9943334
• Log P: -0.010520165
• Molar Refractivity: 77.0994 cm^3
• Polarizability: 28.61791 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.47
• LOG S: -1.69
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 2