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

• ChemBase ID: 382301
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NCC(CN1CCCCCC1)O
• Canonical SMILES: OC(CN1CCCCCC1)CNC(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C18H25N5O2/c24-14(13-23-9-5-1-2-6-10-23)12-20-18(25)17-11-16(21-22-17)15-7-3-4-8-19-15/h3-4,7-8,11,14,24H,1-2,5-6,9-10,12-13H2,(H,20,25)(H,21,22)
• InChIKey: HNERIZJCTDFJDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.610155
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1345513
• LogD (pH = 7.4): -0.66620004
• Log P: 0.3322157
• Molar Refractivity: 96.5579 cm^3
• Polarizability: 38.02702 Å^3
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.19
• LOG S: -2.72
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 6