2-[3-({[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

• ChemBase编号: 740157
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1(c(c(c2c1cccc2)CNCCc1n(cnn1)CC)C)CC(=O)N
• Canonical SMILES: CCn1cnnc1CCNCc1c(C)n(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C18H24N6O/c1-3-23-12-21-22-18(23)8-9-20-10-15-13(2)24(11-17(19)25)16-7-5-4-6-14(15)16/h4-7,12,20H,3,8-11H2,1-2H3,(H2,19,25)
• InChIKey: XMAJUXMFNNWBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[3-({[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]amino}methyl)-2-methylindol-1-yl]acetamide
• 别名: 2-[3-({[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.277218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9288073
• LogD (pH = 7.4): -1.9313952
• Log P: 0.26084936
• 摩尔折射率: 99.801 cm^3
• 极化性: 38.284397 Å^3
• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.07
• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 8