N-(1-{4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxane-4-carboxamide

• ChemBase ID: 617902
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: N1(C(=O)c2ccc(n3ncc(c3)NC(=O)C3CCOCC3)cc2)C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C27H30N4O4/c1-34-25-7-3-2-5-23(25)24-6-4-14-30(24)27(33)20-8-10-22(11-9-20)31-18-21(17-28-31)29-26(32)19-12-15-35-16-13-19/h2-3,5,7-11,17-19,24H,4,6,12-16H2,1H3,(H,29,32)
• InChIKey: NVVWOCMQICDCHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxane-4-carboxamide
• IUPAC Traditional name: N-(1-{4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}pyrazol-4-yl)oxane-4-carboxamide
• Synonyms: N-[1-(4-{[2-(2-methoxyphenyl)-1-pyrrolidinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.694852
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0481303
• LogD (pH = 7.4): 3.0481184
• Log P: 3.0481393
• Molar Refractivity: 135.1922 cm^3
• Polarizability: 51.196907 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.82
• LOG S: -6.59
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5