N,N,1-trimethyl-3-(7-methyl-1H-indol-3-yl)-1H-1,2,4-triazol-5-amine

• ChemBase编号: 706883
• 分子式: C14H17N5
• 平均质量: 255.31828
• 单一同位素质量: 255.14839557
• SMILES: n1c(c2c[nH]c3c2cccc3C)nn(c1N(C)C)C
• Canonical SMILES: CN(c1nc(nn1C)c1c[nH]c2c1cccc2C)C
• InChI: InChI=1S/C14H17N5/c1-9-6-5-7-10-11(8-15-12(9)10)13-16-14(18(2)3)19(4)17-13/h5-8,15H,1-4H3
• InChIKey: ATKHISIGPHHYMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.542576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5376437
• LogD (pH = 7.4): 3.5377223
• Log P: 3.5377238
• 摩尔折射率: 99.5762 cm^3
• 极化性: 30.110151 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.77
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 2