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

• ChemBase ID: 740941
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2cn(nc2)C)CCC1
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H21N5O/c1-12-5-3-7-15-16(12)21-17(20-15)13-6-4-8-23(11-13)18(24)14-9-19-22(2)10-14/h3,5,7,9-10,13H,4,6,8,11H2,1-2H3,(H,20,21)
• InChIKey: PGNCHKTYXIFEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7057089
• LogD (pH = 7.4): 2.0406463
• Log P: 2.0474522
• Molar Refractivity: 103.8678 cm^3
• Polarizability: 35.885963 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: 1.1
• LOG S: -2.5
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2