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

• ChemBase编号: 568652
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nn2c(c1)CN(C/C=C/c1ccccc1)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c24-13-9-20-19(25)18-14-17-15-22(11-5-12-23(17)21-18)10-4-8-16-6-2-1-3-7-16/h1-4,6-8,14,24H,5,9-13,15H2,(H,20,25)/b8-4+
• InChIKey: MXMNDRRFAWQSJN-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-[(2E)-3-phenylprop-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-[(2E)-3-phenylprop-2-en-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-[(2E)-3-phenylprop-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): -0.11086305
• LogD (pH = 7.4): 1.1475208
• Log P: 1.2553921
• 摩尔折射率: 111.1046 cm^3
• 极化性: 37.312153 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.86
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6