N-[3-(4-chlorophenoxy)propyl]-3-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 420579
• 分子式: C20H19ClFN3O2
• 平均质量: 387.8351632
• 单一同位素质量: 387.11498276
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)N(CCCOc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)OCCCN(C(=O)c1c[nH]nc1c1cccc(c1)F)C
• InChI: InChI=1S/C20H19ClFN3O2/c1-25(10-3-11-27-17-8-6-15(21)7-9-17)20(26)18-13-23-24-19(18)14-4-2-5-16(22)12-14/h2,4-9,12-13H,3,10-11H2,1H3,(H,23,24)
• InChIKey: ZXXJYSSQMTYDGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chlorophenoxy)propyl]-3-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(4-chlorophenoxy)propyl]-3-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide
• 别名: N-[3-(4-chlorophenoxy)propyl]-3-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.577301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0592275
• LogD (pH = 7.4): 4.058967
• Log P: 4.0592537
• 摩尔折射率: 103.8202 cm^3
• 极化性: 40.08349 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.03
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7