7-methyl-3-[1-methyl-5-(morpholin-4-yl)-1H-1,2,4-triazol-3-yl]-1H-indole

• ChemBase编号: 573841
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1c(c2c[nH]c3c2cccc3C)nn(c1N1CCOCC1)C
• Canonical SMILES: Cn1nc(nc1N1CCOCC1)c1c[nH]c2c1cccc2C
• InChI: InChI=1S/C16H19N5O/c1-11-4-3-5-12-13(10-17-14(11)12)15-18-16(20(2)19-15)21-6-8-22-9-7-21/h3-5,10,17H,6-9H2,1-2H3
• InChIKey: IVJRDGOYJYVRHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[1-methyl-5-(morpholin-4-yl)-1H-1,2,4-triazol-3-yl]-1H-indole
• IUPAC传统名: 7-methyl-3-[1-methyl-5-(morpholin-4-yl)-1,2,4-triazol-3-yl]-1H-indole
• 别名: 7-methyl-3-(1-methyl-5-morpholin-4-yl-1H-1,2,4-triazol-3-yl)-1H-indole

理论计算性质

JChem

• Acid pKa: 13.541596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2450643
• LogD (pH = 7.4): 3.245131
• Log P: 3.2451322
• 摩尔折射率: 108.6507 cm^3
• 极化性: 33.7315 Å^3
• 极化表面积: 58.97 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: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.41
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 2