N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 598607
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(oc(cc1)C)C(CNC(=O)c1ccc(c2n[nH]cc2)cc1)N(C)C
• Canonical SMILES: CN(C(c1ccc(o1)C)CNC(=O)c1ccc(cc1)c1n[nH]cc1)C
• InChI: InChI=1S/C19H22N4O2/c1-13-4-9-18(25-13)17(23(2)3)12-20-19(24)15-7-5-14(6-8-15)16-10-11-21-22-16/h4-11,17H,12H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: XINFKTJIGVQUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.366997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.38647172
• LogD (pH = 7.4): 2.0515416
• Log P: 2.4475145
• 摩尔折射率: 98.3272 cm^3
• 极化性: 38.031322 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.61
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6