5-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 551495
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1Cc2n(nc(c2)C#N)CCC1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C16H19N5OS/c1-10(2)15-18-11(3)14(23-15)16(22)20-5-4-6-21-13(9-20)7-12(8-17)19-21/h7,10H,4-6,9H2,1-3H3
• InChIKey: GOFUQYBPXSFSOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7630876
• LogD (pH = 7.4): 1.7631423
• Log P: 1.7631431
• 摩尔折射率: 99.7954 cm^3
• 极化性: 33.087704 Å^3
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.31
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 2