5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 845922
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H24N6O2/c1-24-8-6-19(27,7-9-24)12-20-18(26)16-10-14(22-23-16)11-25-13-21-15-4-2-3-5-17(15)25/h2-5,10,13,27H,6-9,11-12H2,1H3,(H,20,26)(H,22,23)
• InChIKey: CUDHUNJBQLLCNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.648967
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0257134
• LogD (pH = 7.4): -1.0025609
• Log P: -0.4054127
• Molar Refractivity: 103.2788 cm^3
• Polarizability: 39.95635 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: -1.0
• LOG S: -2.34
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 5