N-methyl-5-(propan-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 536780
• Molecular Formular: C20H29N5OS
• Molecular Mass: 387.54216
• Monoisotopic Mass: 387.20928157
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N(Cc1nc2c(s1)CCCC2)C)C
• InChI: InChI=1S/C20H29N5OS/c1-14(2)24-9-6-10-25-15(12-24)11-17(22-25)20(26)23(3)13-19-21-16-7-4-5-8-18(16)27-19/h11,14H,4-10,12-13H2,1-3H3
• InChIKey: YHAJIIDUJKXIGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.49195597
• LogD (pH = 7.4): 2.1457388
• Log P: 2.5232062
• Molar Refractivity: 120.0897 cm^3
• Polarizability: 41.126987 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -3.72
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4