N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 617121
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(nn(c(c1)C)C)C(=O)NCC(N1CCCC1)c1occc1
• Canonical SMILES: O=C(c1nn(c(c1)C)C)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C16H22N4O2/c1-12-10-13(18-19(12)2)16(21)17-11-14(15-6-5-9-22-15)20-7-3-4-8-20/h5-6,9-10,14H,3-4,7-8,11H2,1-2H3,(H,17,21)
• InChIKey: SLXPTXAPNVMAFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
• 别名: N-[2-(2-furyl)-2-(1-pyrrolidinyl)ethyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.237097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.80026025
• LogD (pH = 7.4): 0.8889998
• Log P: 1.3297627
• 摩尔折射率: 95.948 cm^3
• 极化性: 31.82438 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.14
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5