4-chloro-N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 775299
• 分子式: C18H17ClFN3O2
• 平均质量: 361.7978832
• 单一同位素质量: 361.0993327
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NCCC(c1occc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(c1ccco1)CCNC(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C18H17ClFN3O2/c1-23-11-15(19)17(22-23)18(24)21-9-8-14(16-3-2-10-25-16)12-4-6-13(20)7-5-12/h2-7,10-11,14H,8-9H2,1H3,(H,21,24)
• InChIKey: MWIOTOORLSQHDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-1-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[3-(4-fluorophenyl)-3-(2-furyl)propyl]-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.396877
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4688375
• LogD (pH = 7.4): 3.4687994
• Log P: 3.4688382
• 摩尔折射率: 104.6658 cm^3
• 极化性: 34.97132 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.96
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 6