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

• ChemBase ID: 593490
• Molecular Formular: C30H32N4O3
• Molecular Mass: 496.60008
• Monoisotopic Mass: 496.2474409
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)NCCC(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H32N4O3/c1-37-28-15-9-8-14-25(28)16-17-29(35)33-26-20-32-34(21-26)22-30(36)31-19-18-27(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-15,20-21,27H,16-19,22H2,1H3,(H,31,36)(H,33,35)
• InChIKey: BTIUUHXBQONBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.533279
• LogD (pH = 7.4): 4.5332804
• Log P: 4.533296
• Molar Refractivity: 157.0262 cm^3
• Polarizability: 55.576008 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.72
• LOG S: -7.46
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 11