N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 450301
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C17H25N5OS/c1-12-5-8-24-16(12)15(21(2)3)11-19-17(23)14-9-13-10-18-6-4-7-22(13)20-14/h5,8-9,15,18H,4,6-7,10-11H2,1-3H3,(H,19,23)
• InChIKey: KLKQSTNUSBAVLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 36.96574 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.039539
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.851727
• LogD (pH = 7.4): -0.35261977
• Log P: 1.4572448
• Molar Refractivity: 108.8194 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.05
• LOG S: -2.63