1-cyclohexanecarbonyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 347013
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)N(Cc2cn(nc2)CC)C)CCC1
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)C1CCCN1C(=O)C1CCCCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-3-22-14-15(12-20-22)13-21(2)19(25)17-10-7-11-23(17)18(24)16-8-5-4-6-9-16/h12,14,16-17H,3-11,13H2,1-2H3
• InChIKey: TWASKGOQTGYLBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7757778
• LogD (pH = 7.4): 1.7758528
• Log P: 1.7758538
• 摩尔折射率: 108.7126 cm^3
• 极化性: 37.48751 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.31
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5