2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 374318
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(c2c(c(c1C)CC(=O)NCCn1nccc1)C(=O)CCC2)CC1OCCC1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)CC1CCCO1)NCCn1cccn1
• InChI: InChI=1S/C21H28N4O3/c1-15-17(13-20(27)22-9-11-24-10-4-8-23-24)21-18(6-2-7-19(21)26)25(15)14-16-5-3-12-28-16/h4,8,10,16H,2-3,5-7,9,11-14H2,1H3,(H,22,27)
• InChIKey: ATSCPQBKRZOLMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-indol-3-yl]-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-[2-methyl-4-oxo-1-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.342707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2508588
• LogD (pH = 7.4): 1.2509899
• Log P: 1.2509916
• 摩尔折射率: 118.437 cm^3
• 极化性: 40.57887 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -5.02
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 7