3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)benzamide

• ChemBase ID: 853360
• Molecular Formular: C21H28N6O2S
• Molecular Mass: 428.55102
• Monoisotopic Mass: 428.19944517
• SMILES: n1(c(nnc1CCNC(=O)c1cc(Cn2nc(cc2C)C)ccc1)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H28N6O2S/c1-15-12-16(2)27(25-15)14-17-6-5-7-18(13-17)20(28)22-9-8-19-23-24-21(26(19)3)30-11-10-29-4/h5-7,12-13H,8-11,14H2,1-4H3,(H,22,28)
• InChIKey: HWKVNCMTWWCQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC Traditional name: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}ethyl)benzamide
• Synonyms: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-{5-[(2-methoxyethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.919807
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7132156
• LogD (pH = 7.4): 1.716004
• Log P: 1.7160398
• Molar Refractivity: 133.4759 cm^3
• Polarizability: 45.126812 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.34
• LOG S: -6.83
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 9