3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]benzamide

• ChemBase ID: 657421
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(NC(=O)c2cc(CN3C[C@H](CC3)O)ccc2)n(ncn1)C(C)C
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cccc(c1)C(=O)Nc1ncnn1C(C)C
• InChI: InChI=1S/C17H23N5O2/c1-12(2)22-17(18-11-19-22)20-16(24)14-5-3-4-13(8-14)9-21-7-6-15(23)10-21/h3-5,8,11-12,15,23H,6-7,9-10H2,1-2H3,(H,18,19,20,24)/t15-/m0/s1
• InChIKey: ZIRMGALFJIPSFQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]benzamide
• IUPAC Traditional name: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(2-isopropyl-1,2,4-triazol-3-yl)benzamide
• Synonyms: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(1-isopropyl-1H-1,2,4-triazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.6767235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.86114395
• LogD (pH = 7.4): 0.8801496
• Log P: 1.4636006
• Molar Refractivity: 105.7113 cm^3
• Polarizability: 34.945065 Å^3
• Polar Surface Area: 83.28 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 0.04
• LOG S: -2.95
• Polar Surface Area: 83.28 Å^2