N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

• ChemBase ID: 493232
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(NC(=O)c2cc(CN3C[C@H](CC3)O)ccc2)c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1cccc(c1)CN1CC[C@@H](C1)O)C
• InChI: InChI=1S/C20H28N4O2/c1-3-4-9-24-19(15(2)12-21-24)22-20(26)17-7-5-6-16(11-17)13-23-10-8-18(25)14-23/h5-7,11-12,18,25H,3-4,8-10,13-14H2,1-2H3,(H,22,26)/t18-/m0/s1
• InChIKey: DUGHHBNBNKECNL-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(2-butyl-4-methylpyrazol-3-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• Synonyms: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.129229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29145777
• LogD (pH = 7.4): 2.0334263
• Log P: 2.6190987
• Molar Refractivity: 116.0646 cm^3
• Polarizability: 39.41603 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -3.16
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7