5-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 617942
• Molecular Formular: C16H21N7OS
• Molecular Mass: 359.44924
• Monoisotopic Mass: 359.15282933
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1nn2c(c1)CN(CCC2)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C16H21N7OS/c1-11-19-23-9-12(18-16(23)25-11)4-5-17-15(24)14-8-13-10-21(2)6-3-7-22(13)20-14/h8-9H,3-7,10H2,1-2H3,(H,17,24)
• InChIKey: QWHYFOSTJTYNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.946643
• LogD (pH = 7.4): 0.43482068
• Log P: 0.5865791
• Molar Refractivity: 128.6627 cm^3
• Polarizability: 35.781548 Å^3
• Polar Surface Area: 80.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.53
• LOG S: -2.27
• Polar Surface Area: 80.35 Å^2
• Rotatable Bonds: 4