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

• ChemBase编号: 479953
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(CC#Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nn2c(c1)CN(CCC2)C)CC#Cc1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-3-12-24(14-7-11-18-9-5-4-6-10-18)21(26)20-16-19-17-23(2)13-8-15-25(19)22-20/h3-6,9-10,16H,1,8,12-15,17H2,2H3
• InChIKey: KMAZOBJHNMZHRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-methyl-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-allyl-5-methyl-N-(3-phenylprop-2-yn-1-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2357578
• LogD (pH = 7.4): 2.613021
• Log P: 2.7643483
• 摩尔折射率: 114.185 cm^3
• 极化性: 39.198906 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.05
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6