N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 665568
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: c1(NC(=O)N2CC(OCCC2)CN2CCOCC2)n(ncc1)CC1CC1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCOCC1)Nc1ccnn1CC1CC1
• InChI: InChI=1S/C18H29N5O3/c24-18(20-17-4-5-19-23(17)12-15-2-3-15)22-6-1-9-26-16(14-22)13-21-7-10-25-11-8-21/h4-5,15-16H,1-3,6-14H2,(H,20,24)
• InChIKey: JZUHFCBDLAXVRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-[2-(cyclopropylmethyl)pyrazol-3-yl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
• Synonyms: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.229135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.57796925
• LogD (pH = 7.4): 0.2872276
• Log P: 0.32386154
• Molar Refractivity: 110.1935 cm^3
• Polarizability: 37.785046 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -3.09
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5