5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 824605
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N[C@H]1CN(C[C@@H]1O)C(C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C(C)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)24-9-16(18(26)10-24)21-19(27)15-7-13(22-23-15)8-25-11-20-14-5-3-4-6-17(14)25/h3-7,11-12,16,18,26H,8-10H2,1-2H3,(H,21,27)(H,22,23)/t16-,18-/m0/s1
• InChIKey: QRXRHLMHZFACAI-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-[(3S*,4S*)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.600186
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6452907
• LogD (pH = 7.4): 0.3613985
• Log P: 0.65409607
• Molar Refractivity: 102.496 cm^3
• Polarizability: 39.956345 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.68
• LOG S: -2.62
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 5