N-(1-{[ethyl(oxolan-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

• ChemBase ID: 486888
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)Cn1ncc(c1)NC(=O)CCc1ccccc1OC)CC1CCCO1
• InChI: InChI=1S/C22H30N4O4/c1-3-25(15-19-8-6-12-30-19)22(28)16-26-14-18(13-23-26)24-21(27)11-10-17-7-4-5-9-20(17)29-2/h4-5,7,9,13-14,19H,3,6,8,10-12,15-16H2,1-2H3,(H,24,27)
• InChIKey: GQMNZYGRHCWWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[ethyl(oxolan-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-(1-{[ethyl(oxolan-2-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide
• Synonyms: N-(1-{2-[ethyl(tetrahydro-2-furanylmethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.825082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.653826
• LogD (pH = 7.4): 1.6538275
• Log P: 1.6538433
• Molar Refractivity: 126.314 cm^3
• Polarizability: 43.74011 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -4.58
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8