N-[3-(2-chlorophenoxy)propyl]-N-methyl-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 540351
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(CCCOc1c(Cl)cccc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(CCCOc1ccccc1Cl)C
• InChI: InChI=1S/C19H20ClN3O3/c1-13-8-9-18(26-13)15-12-16(22-21-15)19(24)23(2)10-5-11-25-17-7-4-3-6-14(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,21,22)
• InChIKey: FQSYQZMHVZKIAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.670826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0960739
• LogD (pH = 7.4): 3.0742536
• Log P: 3.096361
• 摩尔折射率: 101.0219 cm^3
• 极化性: 39.09891 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.33
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 7