5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(2S)-2-hydroxypropyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 328287
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC[C@@H](O)C
• Canonical SMILES: C[C@@H](CNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)O
• InChI: InChI=1S/C15H17N5O2/c1-10(21)7-16-15(22)13-6-11(18-19-13)8-20-9-17-12-4-2-3-5-14(12)20/h2-6,9-10,21H,7-8H2,1H3,(H,16,22)(H,18,19)/t10-/m0/s1
• InChIKey: SZGTWYVLWZWZMQ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(2S)-2-hydroxypropyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(2S)-2-hydroxypropyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-[(2S)-2-hydroxypropyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: -0.69
• LOG S: -2.1
• Polar Surface Area: 95.83 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.617122
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3332413
• LogD (pH = 7.4): 0.58816665
• Log P: 0.618478
• Molar Refractivity: 82.3569 cm^3
• Polarizability: 31.795017 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 5