5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(3R)-4-hydroxy-3-methylbutyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 742419
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCC[C@H](CO)C
• Canonical SMILES: OC[C@@H](CCNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C17H21N5O2/c1-12(10-23)6-7-18-17(24)15-8-13(20-21-15)9-22-11-19-14-4-2-3-5-16(14)22/h2-5,8,11-12,23H,6-7,9-10H2,1H3,(H,18,24)(H,20,21)/t12-/m1/s1
• InChIKey: NQQJROQNHNVJIP-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(3R)-4-hydroxy-3-methylbutyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(3R)-4-hydroxy-3-methylbutyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-[(3R)-4-hydroxy-3-methylbutyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.628522
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8589657
• LogD (pH = 7.4): 1.1145062
• Log P: 1.1441982
• Molar Refractivity: 91.9197 cm^3
• Polarizability: 35.47431 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.31
• LOG S: -2.63
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 7