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

• ChemBase ID: 649222
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: n1(ncc(c1)NC(=O)c1cc(CN2C[C@H](CC2)O)ccc1)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1ncc(c1)NC(=O)c1cccc(c1)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C18H23N5O3/c1-19-17(25)12-23-10-15(8-20-23)21-18(26)14-4-2-3-13(7-14)9-22-6-5-16(24)11-22/h2-4,7-8,10,16,24H,5-6,9,11-12H2,1H3,(H,19,25)(H,21,26)/t16-/m0/s1
• InChIKey: ZJDHQYMRPULVDN-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.108773
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.742199
• LogD (pH = 7.4): -0.9999087
• Log P: -0.41279593
• Molar Refractivity: 110.7 cm^3
• Polarizability: 37.12746 Å^3
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.54
• LOG S: -1.8
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 6