1-ethyl-N-({1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 753909
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(cn(nc1)CC)C(=O)NCC1CN(Cc2c(ccs2)C)CC1
• Canonical SMILES: CCn1ncc(c1)C(=O)NCC1CCN(C1)Cc1sccc1C
• InChI: InChI=1S/C17H24N4OS/c1-3-21-11-15(9-19-21)17(22)18-8-14-4-6-20(10-14)12-16-13(2)5-7-23-16/h5,7,9,11,14H,3-4,6,8,10,12H2,1-2H3,(H,18,22)
• InChIKey: OVBUGLWCNSRLSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-({1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-({1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)pyrazole-4-carboxamide
• 别名: 1-ethyl-N-({1-[(3-methyl-2-thienyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.421365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2537712
• LogD (pH = 7.4): 0.18242797
• Log P: 2.067401
• 摩尔折射率: 105.7981 cm^3
• 极化性: 35.436417 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.76
• LOG S: -3.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6