N-[3-(azepan-1-yl)-2-hydroxypropyl]-4-chloro-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 578462
• Molecular Formular: C14H23ClN4O2
• Molecular Mass: 314.81102
• Monoisotopic Mass: 314.15095368
• SMILES: c1(n(ncc1Cl)C)C(=O)NCC(CN1CCCCCC1)O
• Canonical SMILES: OC(CN1CCCCCC1)CNC(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C14H23ClN4O2/c1-18-13(12(15)9-17-18)14(21)16-8-11(20)10-19-6-4-2-3-5-7-19/h9,11,20H,2-8,10H2,1H3,(H,16,21)
• InChIKey: YCQFOHWTKGAYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-4-chloro-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-4-chloro-2-methylpyrazole-3-carboxamide
• Synonyms: N-(3-azepan-1-yl-2-hydroxypropyl)-4-chloro-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.1138618
• Log P: 0.68271244
• Molar Refractivity: 94.3434 cm^3
• Polarizability: 31.706377 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.261283
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6051025

供应商提供(Chembridge)

• Log P: 1.33
• LOG S: -2.63
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2