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

• ChemBase编号: 421457
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(c2[nH]c3c(c2C)cccc3)nc(nn1c1ccncc1)C1COCC1
• Canonical SMILES: Cc1c2ccccc2[nH]c1c1nc(nn1c1ccncc1)C1COCC1
• InChI: InChI=1S/C20H19N5O/c1-13-16-4-2-3-5-17(16)22-18(13)20-23-19(14-8-11-26-12-14)24-25(20)15-6-9-21-10-7-15/h2-7,9-10,14,22H,8,11-12H2,1H3
• InChIKey: RYRGEVVZVOSNQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.304701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2314072
• LogD (pH = 7.4): 2.9758792
• Log P: 3.1788933
• 摩尔折射率: 111.1638 cm^3
• 极化性: 40.14038 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.7
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3