[2-(7-methyl-1H-indol-3-yl)ethyl][1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase编号: 481911
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: [nH]1c2c(c(c1)CCNC(Cn1ncnc1)C)cccc2C
• Canonical SMILES: CC(Cn1cncn1)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C16H21N5/c1-12-4-3-5-15-14(8-19-16(12)15)6-7-18-13(2)9-21-11-17-10-20-21/h3-5,8,10-11,13,18-19H,6-7,9H2,1-2H3
• InChIKey: FZEDTQUFGZLXKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.488474
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.83297145
• LogD (pH = 7.4): -0.22794892
• Log P: 2.3920755
• 摩尔折射率: 96.774 cm^3
• 极化性: 33.417465 Å^3
• 极化表面积: 58.53 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: 1.56
• LOG S: -1.59
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6