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

• ChemBase编号: 759751
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C21H25N5O2/c1-16(27)25-9-5-10-26-18(15-25)14-19(22-26)21(28)23(2)12-13-24-11-8-17-6-3-4-7-20(17)24/h3-4,6-8,11,14H,5,9-10,12-13,15H2,1-2H3
• InChIKey: UASUNQFKRXDENM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-(indol-1-yl)ethyl]-N-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-[2-(1H-indol-1-yl)ethyl]-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1858336
• LogD (pH = 7.4): 1.1858345
• Log P: 1.1858345
• 摩尔折射率: 119.1212 cm^3
• 极化性: 41.821465 Å^3
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.35
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 4