N,5-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 713716
• Molecular Formular: C14H20N6OS
• Molecular Mass: 320.4132
• Monoisotopic Mass: 320.14193029
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C14H20N6OS/c1-10-13(22-17-15-10)9-19(3)14(21)12-7-11-8-18(2)5-4-6-20(11)16-12/h7H,4-6,8-9H2,1-3H3
• InChIKey: SXBFGIKQQDNGDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N,5-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N,5-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1171331
• LogD (pH = 7.4): 0.260369
• Log P: 0.41180164
• Molar Refractivity: 98.064 cm^3
• Polarizability: 31.936062 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.64
• LOG S: -2.3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3