N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 666850
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C19H25N5O/c1-5-24-11-21-23-17(24)6-7-20-18(25)10-15-14(4)22-19-13(3)8-12(2)9-16(15)19/h8-9,11,22H,5-7,10H2,1-4H3,(H,20,25)
• InChIKey: QIDGVNNKLMDTFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.749805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8889464
• LogD (pH = 7.4): 1.8891063
• Log P: 1.8891083
• 摩尔折射率: 101.8584 cm^3
• 极化性: 38.524883 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.26
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6