N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 349648
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: n1n(c(c(c1C)CCC(=O)NCC1(c2ccc(cc2)F)COCC1)C)C
• Canonical SMILES: O=C(NCC1(CCOC1)c1ccc(cc1)F)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H26FN3O2/c1-14-18(15(2)24(3)23-14)8-9-19(25)22-12-20(10-11-26-13-20)16-4-6-17(21)7-5-16/h4-7H,8-13H2,1-3H3,(H,22,25)
• InChIKey: ZGLKCYCZBDQFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{[3-(4-fluorophenyl)tetrahydrofuran-3-yl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.0045805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0162
• LogD (pH = 7.4): 2.0186884
• Log P: 2.0187201
• 摩尔折射率: 110.5781 cm^3
• 极化性: 37.592243 Å^3
• 极化表面积: 56.15 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: 0.86
• LOG S: -2.56
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6