5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 364398
• Molecular Formular: C24H26N6O3
• Molecular Mass: 446.50164
• Monoisotopic Mass: 446.20663872
• SMILES: c1(n(c2c(C(=O)NCCc3c[nH]nc3)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(n1CC)c(cc(c2)NC(=O)C)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C24H26N6O3/c1-4-30-22-20(24(32)25-9-8-16-13-26-27-14-16)11-18(28-15(2)31)12-21(22)29-23(30)17-6-5-7-19(10-17)33-3/h5-7,10-14H,4,8-9H2,1-3H3,(H,25,32)(H,26,27)(H,28,31)
• InChIKey: QWOUPWJQRPGGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-acetamido-3-ethyl-2-(3-methoxyphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(acetylamino)-1-ethyl-2-(3-methoxyphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.480919
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.31612
• LogD (pH = 7.4): 2.3361697
• Log P: 2.336432
• Molar Refractivity: 138.0717 cm^3
• Polarizability: 48.8302 Å^3
• Polar Surface Area: 113.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.1
• LOG S: -6.05
• Polar Surface Area: 113.93 Å^2
• Rotatable Bonds: 6