N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]acetamide

• ChemBase ID: 756163
• Molecular Formular: C14H19N7O3S
• Molecular Mass: 365.41076
• Monoisotopic Mass: 365.1270085
• SMILES: c1(sc(nn1)COC)NC(=O)CN1CCN(c2cc(=O)[nH]nc2)CC1
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C14H19N7O3S/c1-24-9-13-18-19-14(25-13)16-12(23)8-20-2-4-21(5-3-20)10-6-11(22)17-15-7-10/h6-7H,2-5,8-9H2,1H3,(H,17,22)(H,16,19,23)
• InChIKey: DGJRPWVDOJBXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]acetamide
• Synonyms: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 95.7657 cm^3
• Polarizability: 34.333935 Å^3
• Polar Surface Area: 112.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.972715
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.5957851
• LogD (pH = 7.4): -1.4568946
• Log P: -1.4537055

供应商提供(Chembridge)

• Polar Surface Area: 116.34 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 2
• Log P: -1.71
• LOG S: -1.71