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

• ChemBase编号: 600541
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12c(n(c(c1CC(=O)NCc1ncn[nH]1)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1ncn[nH]1
• InChI: InChI=1S/C19H27N5O2/c1-5-6-24-12(2)13(7-17(26)20-10-16-21-11-22-23-16)18-14(24)8-19(3,4)9-15(18)25/h11H,5-10H2,1-4H3,(H,20,26)(H,21,22,23)
• InChIKey: DFZZDUXICBHBGD-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-4-oxo-1-propyl-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-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-(1H-1,2,4-triazol-5-ylmethyl)-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: 8.2910595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4837676
• LogD (pH = 7.4): 1.4333777
• Log P: 1.4845221
• 摩尔折射率: 102.2873 cm^3
• 极化性: 37.886692 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: 2.08
• LOG S: -4.46
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4