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

• ChemBase编号: 406565
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1ncn[nH]1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1ncn[nH]1)C
• InChI: InChI=1S/C20H29N5O2/c1-12(2)10-25-13(3)14(6-18(27)21-9-17-22-11-23-24-17)19-15(25)7-20(4,5)8-16(19)26/h11-12H,6-10H2,1-5H3,(H,21,27)(H,22,23,24)
• InChIKey: FLYQDRSYKOKIFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.29106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8487405
• LogD (pH = 7.4): 1.7983507
• Log P: 1.8494949
• 摩尔折射率: 106.7589 cm^3
• 极化性: 39.723602 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: 2.48
• LOG S: -4.53
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5