1-[2-(4-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 387550
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1Cc2n(nc(c2)C)CCC1
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C17H26N8O/c1-14-11-15-12-23(5-2-6-25(15)20-14)17(26)16-13-24(21-19-16)10-9-22-7-3-18-4-8-22/h11,13,18H,2-10,12H2,1H3
• InChIKey: LHCMPCKYRVYWAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[2-(4-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-1,2,3-triazol-1-yl)ethyl]piperazine
• 别名: 2-methyl-5-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.868425
• LogD (pH = 7.4): -2.545249
• Log P: -0.7210718
• 摩尔折射率: 121.4741 cm^3
• 极化性: 37.232098 Å^3
• 极化表面积: 84.11 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: 6
• 质子供体: 1
• Log P: -1.87
• LOG S: -1.53
• 极化表面积: 84.11 Å^2
• 可自由旋转的化学键: 4