4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide

• ChemBase ID: 831535
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(cn(nc1)C)NC(=O)c1ccc(CN2[C@@H](COC)CCC2)cc1
• Canonical SMILES: COC[C@H]1CCCN1Cc1ccc(cc1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C18H24N4O2/c1-21-12-16(10-19-21)20-18(23)15-7-5-14(6-8-15)11-22-9-3-4-17(22)13-24-2/h5-8,10,12,17H,3-4,9,11,13H2,1-2H3,(H,20,23)/t17-/m1/s1
• InChIKey: ZMSCGZAOPNPZTN-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: 4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-(1-methylpyrazol-4-yl)benzamide
• Synonyms: 4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3009586
• LogD (pH = 7.4): 0.33159328
• Log P: 1.8529764
• Molar Refractivity: 107.2923 cm^3
• Polarizability: 35.883434 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -2.98
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6