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

• ChemBase编号: 770768
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: n1(nccc1)Cc1cc(C(=O)NCc2oc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H17N3O2/c1-13-6-7-16(22-13)11-18-17(21)15-5-2-4-14(10-15)12-20-9-3-8-19-20/h2-10H,11-12H2,1H3,(H,18,21)
• InChIKey: RHAUMTLGYTVOHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.705885
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.184053
• LogD (pH = 7.4): 2.1841748
• Log P: 2.1841764
• 摩尔折射率: 95.7023 cm^3
• 极化性: 31.386808 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.17
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5