N-ethyl-N-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 794912
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(N(C(=O)C)CC)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC(C1)N(C(=O)C)CC)C
• InChI: InChI=1S/C16H26N4O/c1-5-8-19-11-15(13(3)17-19)10-18-9-7-16(12-18)20(6-2)14(4)21/h5,11,16H,1,6-10,12H2,2-4H3
• InChIKey: SVEQJFNILHQRIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-ethyl-N-(1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-{1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}-N-ethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6352633
• LogD (pH = 7.4): 0.11836394
• Log P: 0.7556713
• 摩尔折射率: 96.8638 cm^3
• 极化性: 32.75526 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6