2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 483917
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: C(=O)(CC1c2c(CC1)cccc2)N(CCn1nccc1)C
• Canonical SMILES: O=C(N(CCn1cccn1)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H21N3O/c1-19(11-12-20-10-4-9-18-20)17(21)13-15-8-7-14-5-2-3-6-16(14)15/h2-6,9-10,15H,7-8,11-13H2,1H3
• InChIKey: WLTGZVYSVNZMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.262135
• LogD (pH = 7.4): 2.2622662
• Log P: 2.2622678
• 摩尔折射率: 94.3622 cm^3
• 极化性: 31.863178 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.21
• LOG S: -3.15
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5