N-(2-hydroxyethyl)-5-(3-methylbut-2-en-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 533026
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(nn2c(c1)CN(CC=C(C)C)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)CC=C(C)C
• InChI: InChI=1S/C15H24N4O2/c1-12(2)4-8-18-6-3-7-19-13(11-18)10-14(17-19)15(21)16-5-9-20/h4,10,20H,3,5-9,11H2,1-2H3,(H,16,21)
• InChIKey: WVASSYOMLCKCBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-(3-methylbut-2-en-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-(3-methylbut-2-en-1-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-(3-methylbut-2-en-1-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: 14.021919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2648348
• LogD (pH = 7.4): 0.12517011
• Log P: 0.28224933
• 摩尔折射率: 95.2916 cm^3
• 极化性: 31.339859 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.75
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5