(3S,4S)-1-[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase ID: 510821
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)OC(C)C)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C19H23N5O3/c1-12(2)27-18-10-23(9-17(18)25)19(26)15-7-13(21-22-15)8-24-11-20-14-5-3-4-6-16(14)24/h3-7,11-12,17-18,25H,8-10H2,1-2H3,(H,21,22)/t17-,18-/m0/s1
• InChIKey: XTFOJWUBLAJANM-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[5-(1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-4-isopropoxypyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-{[5-(1H-benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]carbonyl}-4-isopropoxypyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.478977
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8148772
• LogD (pH = 7.4): 1.0907719
• Log P: 1.0999957
• Molar Refractivity: 100.4171 cm^3
• Polarizability: 39.13163 Å^3
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.24
• LOG S: -2.14
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 5