N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[3-(1-propyl-1H-1,2,3-benzotriazol-5-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 477047
• Molecular Formular: C19H22N8O
• Molecular Mass: 378.43098
• Monoisotopic Mass: 378.19165736
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1nc(cc1)c1cc2nnn(c2cc1)CCC
• Canonical SMILES: CCCn1nnc2c1ccc(c2)c1ccn(n1)CC(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C19H22N8O/c1-4-8-27-17-6-5-14(11-16(17)21-24-27)15-7-9-26(23-15)12-19(28)20-18-10-13(2)22-25(18)3/h5-7,9-11H,4,8,12H2,1-3H3,(H,20,28)
• InChIKey: CSRQWMOCGKTBDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[3-(1-propyl-1H-1,2,3-benzotriazol-5-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(2,5-dimethylpyrazol-3-yl)-2-[3-(1-propyl-1,2,3-benzotriazol-5-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[3-(1-propyl-1H-1,2,3-benzotriazol-5-yl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.067152
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.325273
• LogD (pH = 7.4): 2.3260202
• Log P: 2.3260307
• Molar Refractivity: 139.3244 cm^3
• Polarizability: 41.77667 Å^3
• Polar Surface Area: 95.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -3.74
• Polar Surface Area: 95.45 Å^2
• Rotatable Bonds: 6