N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 527115
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(c(n2nccc2)cccc1)C(=O)NCC(CN1CCCCCC1)O
• Canonical SMILES: OC(CN1CCCCCC1)CNC(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C19H26N4O2/c24-16(15-22-11-5-1-2-6-12-22)14-20-19(25)17-8-3-4-9-18(17)23-13-7-10-21-23/h3-4,7-10,13,16,24H,1-2,5-6,11-12,14-15H2,(H,20,25)
• InChIKey: FUKDPMBSNMYDIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(pyrazol-1-yl)benzamide
• Synonyms: N-(3-azepan-1-yl-2-hydroxypropyl)-2-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.472937
• LogD (pH = 7.4): 0.015827863
• Log P: 1.8166251
• Molar Refractivity: 99.1194 cm^3
• Polarizability: 38.232704 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.38
• LOG S: -4.58
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6