2-(cyclopent-2-en-1-yl)-N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 391647
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CC1C=CCC1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)CC1CCC=C1
• InChI: InChI=1S/C17H25N3O/c1-12-16(13(2)19(3)18-12)11-20(15-8-9-15)17(21)10-14-6-4-5-7-14/h4,6,14-15H,5,7-11H2,1-3H3
• InChIKey: ZMUDROVVUIDQQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-2-en-1-yl)-N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(cyclopent-2-en-1-yl)-N-cyclopropyl-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: 2-cyclopent-2-en-1-yl-N-cyclopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8594345
• LogD (pH = 7.4): 1.8614802
• Log P: 1.8615063
• 摩尔折射率: 97.0206 cm^3
• 极化性: 32.182606 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: 1.91
• LOG S: -2.93
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5