N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-ethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 574010
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(cn(nc1)CC)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: CCn1ncc(c1)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C16H20N4O/c1-2-20-12-14(11-18-20)16(21)17-8-10-19-9-7-13-5-3-4-6-15(13)19/h3-6,11-12H,2,7-10H2,1H3,(H,17,21)
• InChIKey: UHCVYAZWIFZHAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-ethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-ethylpyrazole-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-ethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.407987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7745494
• LogD (pH = 7.4): 1.7817899
• Log P: 1.7818835
• 摩尔折射率: 95.5123 cm^3
• 极化性: 30.871424 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.73
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5