2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]acetamide

• ChemBase编号: 593224
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1n(cc(c1)CCCN(C(=O)CC1c2c(CC1)cccc2)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H25N3O/c1-21(11-5-6-15-13-20-22(2)14-15)19(23)12-17-10-9-16-7-3-4-8-18(16)17/h3-4,7-8,13-14,17H,5-6,9-12H2,1-2H3
• InChIKey: HANRWVIYFVPJCO-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-[3-(1-methyl-1H-pyrazol-4-yl)propyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9181457
• LogD (pH = 7.4): 2.9182487
• Log P: 2.9182498
• 摩尔折射率: 104.2418 cm^3
• 极化性: 35.466835 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.62
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6