N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 411764
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1(nccc1CCC(=O)NCC(N1CCCC1)c1occc1)C
• Canonical SMILES: O=C(CCc1ccnn1C)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C17H24N4O2/c1-20-14(8-9-19-20)6-7-17(22)18-13-15(16-5-4-12-23-16)21-10-2-3-11-21/h4-5,8-9,12,15H,2-3,6-7,10-11,13H2,1H3,(H,18,22)
• InChIKey: PPOZQUIOAUNNMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.218022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4888331
• LogD (pH = 7.4): 0.2695801
• Log P: 0.9331788
• 摩尔折射率: 99.8542 cm^3
• 极化性: 33.940403 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.06
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7