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

• ChemBase编号: 633381
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12c(n(c(c1CC(=O)NCc1[nH]nc(c1)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C21H30N4O2/c1-6-7-25-14(3)16(20-17(25)10-21(4,5)11-18(20)26)9-19(27)22-12-15-8-13(2)23-24-15/h8H,6-7,9-12H2,1-5H3,(H,22,27)(H,23,24)
• InChIKey: JXCBGJPCQRIXCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(5-methyl-2H-pyrazol-3-yl)methyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.537349
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1480653
• LogD (pH = 7.4): 2.1492317
• Log P: 2.1492465
• 摩尔折射率: 108.2552 cm^3
• 极化性: 40.512592 Å^3
• 极化表面积: 79.78 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: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -5.68
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4