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

• ChemBase编号: 635469
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(ncnn1CC)C(C1CC1)NC(=O)Cc1c([nH]c2c1c(ccc2C)C)C
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H27N5O/c1-5-26-21(22-11-23-26)20(15-8-9-15)25-17(27)10-16-14(4)24-19-13(3)7-6-12(2)18(16)19/h6-7,11,15,20,24H,5,8-10H2,1-4H3,(H,25,27)
• InChIKey: NBTNDKIQXJIVFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.07802
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.241177
• LogD (pH = 7.4): 3.2412138
• Log P: 3.2412152
• 摩尔折射率: 118.8561 cm^3
• 极化性: 41.46999 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: 2.5
• LOG S: -4.0
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6