N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 476263
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCC(c1oc(cc1)C)N(C)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCC(c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C19H21FN4O2/c1-12-7-8-17(26-12)16(24(2)3)11-21-19(25)15-10-22-23-18(15)13-5-4-6-14(20)9-13/h4-10,16H,11H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: CQXBHATZILDAEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.686182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.52929837
• LogD (pH = 7.4): 2.1932268
• Log P: 2.5902164
• 摩尔折射率: 98.5436 cm^3
• 极化性: 37.695637 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.95
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6