1-ethyl-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-3,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 543932
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c(nn(c1C)CC)C)C(=O)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NCC1CCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C18H26N4O2/c1-4-22-14(3)17(13(2)20-22)18(23)19-10-15-7-8-21(11-15)12-16-6-5-9-24-16/h5-6,9,15H,4,7-8,10-12H2,1-3H3,(H,19,23)
• InChIKey: HTUJASCZBZBYNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-3,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-3,5-dimethylpyrazole-4-carboxamide
• 别名: 1-ethyl-N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-3,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.843501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7766268
• LogD (pH = 7.4): -0.013435938
• Log P: 1.0322764
• 摩尔折射率: 105.9991 cm^3
• 极化性: 35.416344 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.06
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6