1-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase编号: 467632
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(nnn(c1)CCC)NC(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C16H22N6O/c1-2-9-22-12-15(19-20-22)18-16(23)17-8-11-21-10-7-13-5-3-4-6-14(13)21/h3-6,12H,2,7-11H2,1H3,(H2,17,18,23)
• InChIKey: BGXWQCVDVCWRQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC传统名: 1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(1-propyl-1,2,3-triazol-4-yl)urea
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-N'-(1-propyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.923025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.564237
• LogD (pH = 7.4): 2.571296
• Log P: 2.571512
• 摩尔折射率: 103.1681 cm^3
• 极化性: 33.192337 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.79
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6