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

• ChemBase编号: 600598
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12c(n(c(c1CC(=O)NCc1nnc([nH]1)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1nnc([nH]1)C
• InChI: InChI=1S/C20H29N5O2/c1-6-7-25-12(2)14(19-15(25)9-20(4,5)10-16(19)26)8-18(27)21-11-17-22-13(3)23-24-17/h6-11H2,1-5H3,(H,21,27)(H,22,23,24)
• InChIKey: YSEVBANVBDEWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-4H-1,2,4-triazol-3-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-4H-1,2,4-triazol-3-yl)methyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[(5-methyl-4H-1,2,4-triazol-3-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: 10.32806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91029054
• LogD (pH = 7.4): 0.9105414
• Log P: 0.9110007
• 摩尔折射率: 107.0375 cm^3
• 极化性: 39.656483 Å^3
• 极化表面积: 92.67 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: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -5.24
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4