4-methyl-2-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 356610
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2nn(cc2)C)CCC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H21N5O/c1-12-5-3-7-14-16(12)20-17(19-14)13-6-4-9-23(11-13)18(24)15-8-10-22(2)21-15/h3,5,7-8,10,13H,4,6,9,11H2,1-2H3,(H,19,20)
• InChIKey: LKWQAHSQZSDVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-[1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• Synonyms: 4-methyl-2-{1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0915718
• LogD (pH = 7.4): 2.4264967
• Log P: 2.4333026
• Molar Refractivity: 103.4958 cm^3
• Polarizability: 35.89011 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.48
• LOG S: -1.97
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2