5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 319544
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N[C@@H]1[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C19H24N6O2/c1-3-27-18-11-24(2)10-16(18)21-19(26)15-8-13(22-23-15)9-25-12-20-14-6-4-5-7-17(14)25/h4-8,12,16,18H,3,9-11H2,1-2H3,(H,21,26)(H,22,23)/t16-,18-/m0/s1
• InChIKey: NSRIYBRWGWCREH-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.595727
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0432266
• LogD (pH = 7.4): 0.83094466
• Log P: 0.984252
• Molar Refractivity: 102.8284 cm^3
• Polarizability: 40.028618 Å^3
• Polar Surface Area: 88.07 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: -0.51
• LOG S: -2.76
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6