2-(3-cyclopropyl-1-ethyl-1H-1,2,4-triazol-5-yl)-3,4,7-trimethyl-1H-indole

• ChemBase编号: 722007
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(c2c(c3c([nH]2)c(ccc3C)C)C)nc(nn1CC)C1CC1
• Canonical SMILES: CCn1nc(nc1c1[nH]c2c(c1C)c(C)ccc2C)C1CC1
• InChI: InChI=1S/C18H22N4/c1-5-22-18(20-17(21-22)13-8-9-13)16-12(4)14-10(2)6-7-11(3)15(14)19-16/h6-7,13,19H,5,8-9H2,1-4H3
• InChIKey: IWJGXYUFLRVBGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropyl-1-ethyl-1H-1,2,4-triazol-5-yl)-3,4,7-trimethyl-1H-indole
• IUPAC传统名: 2-(5-cyclopropyl-2-ethyl-1,2,4-triazol-3-yl)-3,4,7-trimethyl-1H-indole
• 别名: 2-(3-cyclopropyl-1-ethyl-1H-1,2,4-triazol-5-yl)-3,4,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 15.063489
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7956915
• LogD (pH = 7.4): 4.795727
• Log P: 4.7957273
• 摩尔折射率: 112.0969 cm^3
• 极化性: 35.37882 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.15
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3