5-acetyl-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 717248
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C18H25N5O2S/c1-12(2)17-19-14(11-26-17)9-21(4)18(25)16-8-15-10-22(13(3)24)6-5-7-23(15)20-16/h8,11-12H,5-7,9-10H2,1-4H3
• InChIKey: WQAUUGDKNOOLNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8924052
• LogD (pH = 7.4): 0.8929928
• Log P: 0.8930003
• 摩尔折射率: 111.9899 cm^3
• 极化性: 38.06155 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.91
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4