N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-N-methylacetamide

• ChemBase编号: 842579
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1([nH]nc(c1)CN(C(=O)CC1c2c(CC1)cccc2)C)C1CC1
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H23N3O/c1-22(12-16-11-18(21-20-16)14-7-8-14)19(23)10-15-9-6-13-4-2-3-5-17(13)15/h2-5,11,14-15H,6-10,12H2,1H3,(H,20,21)
• InChIKey: DDTULDBJBXCRDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.068045
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7660253
• LogD (pH = 7.4): 2.766145
• Log P: 2.7661464
• 摩尔折射率: 91.4907 cm^3
• 极化性: 34.735115 Å^3
• 极化表面积: 48.99 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: 2.88
• LOG S: -3.92
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5