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

• ChemBase ID: 526169
• Molecular Formular: C23H32N4O4
• Molecular Mass: 428.52458
• Monoisotopic Mass: 428.24235552
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)N(CCC1OCCCC1)C
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C23H32N4O4/c1-26(13-12-20-8-5-6-14-31-20)23(29)17-27-16-19(15-24-27)25-22(28)11-10-18-7-3-4-9-21(18)30-2/h3-4,7,9,15-16,20H,5-6,8,10-14,17H2,1-2H3,(H,25,28)
• InChIKey: DRIFATYHPXQFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.825082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8015465
• LogD (pH = 7.4): 1.801548
• Log P: 1.8015637
• Molar Refractivity: 131.0318 cm^3
• Polarizability: 45.576794 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: 2.76
• LOG S: -5.04
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 9