1-{[3-(azocane-1-carbonyl)-1H-pyrazol-5-yl]methyl}-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 758149
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)N1CCCCCCC1
• InChI: InChI=1S/C20H25N5O/c1-15-21-17-9-5-6-10-19(17)25(15)14-16-13-18(23-22-16)20(26)24-11-7-3-2-4-8-12-24/h5-6,9-10,13H,2-4,7-8,11-12,14H2,1H3,(H,22,23)
• InChIKey: YYCZRZCKYLMIPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(azocane-1-carbonyl)-1H-pyrazol-5-yl]methyl}-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-{[5-(azocane-1-carbonyl)-2H-pyrazol-3-yl]methyl}-2-methyl-1,3-benzodiazole
• Synonyms: 1-{[3-(1-azocanylcarbonyl)-1H-pyrazol-5-yl]methyl}-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.498455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3250866
• LogD (pH = 7.4): 2.9533582
• Log P: 2.9782493
• Molar Refractivity: 102.3272 cm^3
• Polarizability: 39.572952 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -4.73
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3