5-benzyl-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 553667
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1)CC1COCCO1
• InChI: InChI=1S/C21H28N4O3/c1-23(15-19-16-27-10-11-28-19)21(26)20-12-18-14-24(8-5-9-25(18)22-20)13-17-6-3-2-4-7-17/h2-4,6-7,12,19H,5,8-11,13-16H2,1H3
• InChIKey: HGTQMCHIVAKHGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-benzyl-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-benzyl-N-(1,4-dioxan-2-ylmethyl)-N-methyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28061908
• LogD (pH = 7.4): 1.1669718
• Log P: 1.3535455
• 摩尔折射率: 119.1786 cm^3
• 极化性: 41.207893 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.85
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5