N-(furan-2-ylmethyl)-1-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 837781
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(C(=O)N(Cc2occc2)Cc2ccncc2)n(ncc1)C
• Canonical SMILES: Cn1nccc1C(=O)N(Cc1ccco1)Cc1ccncc1
• InChI: InChI=1S/C16H16N4O2/c1-19-15(6-9-18-19)16(21)20(12-14-3-2-10-22-14)11-13-4-7-17-8-5-13/h2-10H,11-12H2,1H3
• InChIKey: LZUHXDXPGHOZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-methyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: N-(2-furylmethyl)-1-methyl-N-(4-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8010085
• LogD (pH = 7.4): 0.9090002
• Log P: 0.91061985
• 摩尔折射率: 93.1699 cm^3
• 极化性: 30.587887 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 0.87
• LOG S: -2.22
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5