1-ethyl-4-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-1H-indole

• ChemBase编号: 517583
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c3ccn(c3ccc2)CC)CCC1
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C18H23N5/c1-3-22-11-9-15-14(6-4-7-16(15)22)12-23-10-5-8-17(23)18-19-13(2)20-21-18/h4,6-7,9,11,17H,3,5,8,10,12H2,1-2H3,(H,19,20,21)
• InChIKey: RCLVGLCIJHETHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.4055195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3097122
• LogD (pH = 7.4): 2.8728132
• Log P: 2.974283
• 摩尔折射率: 94.0443 cm^3
• 极化性: 36.443886 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.17
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4