N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methoxycyclohexane-1-carboxamide

• ChemBase ID: 692971
• Molecular Formular: C17H29N3O2
• Molecular Mass: 307.43106
• Monoisotopic Mass: 307.22597718
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)C1CCC(CC1)OC)C
• Canonical SMILES: COC1CCC(CC1)C(=O)NC(c1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C17H29N3O2/c1-6-20-13(4)16(12(3)19-20)11(2)18-17(21)14-7-9-15(22-5)10-8-14/h11,14-15H,6-10H2,1-5H3,(H,18,21)
• InChIKey: XOVDPWVLABDMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methoxycyclohexane-1-carboxamide
• IUPAC Traditional name: N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methoxycyclohexane-1-carboxamide
• Synonyms: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methoxycyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.527418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8180761
• LogD (pH = 7.4): 1.819922
• Log P: 1.8199456
• Molar Refractivity: 99.4101 cm^3
• Polarizability: 33.849987 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -2.71
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5