N-[2-(5-methylfuran-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 788473
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1(nccc1)Cc1cc(C(=O)NCCc2oc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H19N3O2/c1-14-6-7-17(23-14)8-10-19-18(22)16-5-2-4-15(12-16)13-21-11-3-9-20-21/h2-7,9,11-12H,8,10,13H2,1H3,(H,19,22)
• InChIKey: BFYWMTRTILNRJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[2-(5-methyl-2-furyl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.920534
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2440126
• LogD (pH = 7.4): 2.2441347
• Log P: 2.244136
• 摩尔折射率: 100.5677 cm^3
• 极化性: 33.227665 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.21
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 6