5-acetyl-N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 742060
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NCC(c1oc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(o1)C)CNC(=O)c1nn2c(c1)CN(CCC2)C(=O)C)C
• InChI: InChI=1S/C19H27N5O3/c1-13-6-7-18(27-13)17(22(3)4)11-20-19(26)16-10-15-12-23(14(2)25)8-5-9-24(15)21-16/h6-7,10,17H,5,8-9,11-12H2,1-4H3,(H,20,26)
• InChIKey: DBTNNZOFKYZICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.036799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.160166
• LogD (pH = 7.4): -0.4952559
• Log P: -0.09930774
• 摩尔折射率: 113.9948 cm^3
• 极化性: 38.661217 Å^3
• 极化表面积: 83.61 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: 1
• Log P: -0.33
• LOG S: -2.95
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 5