2-(2,3-dihydro-1H-inden-1-yl)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)acetamide

• ChemBase编号: 593523
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H27N3O/c1-15-11-16(2)24(23-15)14-21(9-10-21)13-22-20(25)12-18-8-7-17-5-3-4-6-19(17)18/h3-6,11,18H,7-10,12-14H2,1-2H3,(H,22,25)
• InChIKey: ACEUUBYSTLKAIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.833446
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9344087
• LogD (pH = 7.4): 2.937394
• Log P: 2.9374323
• 摩尔折射率: 111.0292 cm^3
• 极化性: 38.343815 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 3.18
• LOG S: -4.38
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6