1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-3-methylpiperidine-3-carbonitrile

• ChemBase ID: 573051
• Molecular Formular: C11H14ClN5O
• Molecular Mass: 267.71476
• Monoisotopic Mass: 267.08868777
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1CC(C#N)(CCC1)C
• Canonical SMILES: N#CC1(C)CCCN(C1)C(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C11H14ClN5O/c1-11(5-13)3-2-4-17(6-11)10(18)8-7(12)9(14)16-15-8/h2-4,6H2,1H3,(H3,14,15,16)
• InChIKey: DFJOEUJVCKPBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-3-methylpiperidine-3-carbonitrile
• IUPAC Traditional name: 1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)-3-methylpiperidine-3-carbonitrile
• Synonyms: 1-[(5-amino-4-chloro-1H-pyrazol-3-yl)carbonyl]-3-methylpiperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.293945
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6686473
• LogD (pH = 7.4): 0.66812295
• Log P: 0.66866356
• Molar Refractivity: 68.7119 cm^3
• Polarizability: 25.158413 Å^3
• Polar Surface Area: 98.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.28
• LOG S: -2.97
• Polar Surface Area: 98.8 Å^2
• Rotatable Bonds: 1