N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 849519
• Molecular Formular: C17H24N6O2S
• Molecular Mass: 376.47646
• Monoisotopic Mass: 376.16814504
• SMILES: c1(c(nc(s1)C)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1sc(nc1C)C)N(C)C
• InChI: InChI=1S/C17H24N6O2S/c1-11-15(26-12(2)19-11)16(24)18-9-13-8-14-10-22(17(25)21(3)4)6-5-7-23(14)20-13/h8H,5-7,9-10H2,1-4H3,(H,18,24)
• InChIKey: FKWRLGWKMSIDIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• Synonyms: 2-({[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.761243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58255357
• LogD (pH = 7.4): -0.58243376
• Log P: -0.58243203
• Molar Refractivity: 111.1095 cm^3
• Polarizability: 37.315598 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.19
• LOG S: -3.42
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 3