N-(5-hydroxypentyl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 693328
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCCCCCO
• Canonical SMILES: OCCCCCNC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C18H23N5O2/c1-13-20-15-7-3-4-8-17(15)23(13)12-14-11-16(22-21-14)18(25)19-9-5-2-6-10-24/h3-4,7-8,11,24H,2,5-6,9-10,12H2,1H3,(H,19,25)(H,21,22)
• InChIKey: XIMPCLDZHGDTSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-hydroxypentyl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(5-hydroxypentyl)-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: N-(5-hydroxypentyl)-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.623713
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.69365627
• LogD (pH = 7.4): 1.3018658
• Log P: 1.3468587
• Molar Refractivity: 96.4898 cm^3
• Polarizability: 37.23563 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.1
• LOG S: -3.08
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 8