3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-N-(trimethyl-1H-pyrazol-4-yl)benzamide

• ChemBase ID: 355680
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(c(n(nc1C)C)C)NC(=O)c1cc(CN([C@@H]2[C@@H](O)COC2)CC)ccc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1cccc(c1)C(=O)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H28N4O3/c1-5-24(17-11-27-12-18(17)25)10-15-7-6-8-16(9-15)20(26)21-19-13(2)22-23(4)14(19)3/h6-9,17-18,25H,5,10-12H2,1-4H3,(H,21,26)/t17-,18-/m0/s1
• InChIKey: OKBQKCYRPYDTOH-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-N-(trimethyl-1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: 3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-N-(trimethylpyrazol-4-yl)benzamide
• Synonyms: 3-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.680497
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.87436044
• LogD (pH = 7.4): 0.83901834
• Log P: 1.3330586
• Molar Refractivity: 118.2346 cm^3
• Polarizability: 40.03635 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.47
• LOG S: -2.31
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6