3-(3-fluorophenyl)-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 490433
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCC(Cc1occc1)CO
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C18H18FN3O3/c19-14-4-1-3-13(8-14)17-16(10-21-22-17)18(24)20-9-12(11-23)7-15-5-2-6-25-15/h1-6,8,10,12,23H,7,9,11H2,(H,20,24)(H,21,22)
• InChIKey: MESJVXDRNBUFHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.69417
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8593663
• LogD (pH = 7.4): 1.8572326
• Log P: 1.8594168
• 摩尔折射率: 91.5161 cm^3
• 极化性: 35.048134 Å^3
• 极化表面积: 91.15 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: 3
• Log P: 1.81
• LOG S: -3.25
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 7