N-(2-hydroxyethyl)-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 566494
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(nn2c(c1)CN(c1cc(n3nccc3)ncn1)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)c1ncnc(c1)n1cccn1
• InChI: InChI=1S/C17H20N8O2/c26-8-4-18-17(27)14-9-13-11-23(5-2-7-24(13)22-14)15-10-16(20-12-19-15)25-6-1-3-21-25/h1,3,6,9-10,12,26H,2,4-5,7-8,11H2,(H,18,27)
• InChIKey: SSQXZDRCCUIYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-[6-(pyrazol-1-yl)pyrimidin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.020696
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.1545835
• LogD (pH = 7.4): 0.15741912
• Log P: 0.16334665
• 摩尔折射率: 112.3249 cm^3
• 极化性: 36.277256 Å^3
• 极化表面积: 113.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.2
• 极化表面积: 113.99 Å^2
• 可自由旋转的化学键: 5