N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 496429
• 分子式: C20H23FN6O2
• 平均质量: 398.4340232
• 单一同位素质量: 398.18665223
• SMILES: n1(nc(c(c1C)CNC(=O)c1nnn(c1)CC1OCCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC(=O)c1nnn(c1)CC1CCCO1)C
• InChI: InChI=1S/C20H23FN6O2/c1-13-18(14(2)27(24-13)16-7-5-15(21)6-8-16)10-22-20(28)19-12-26(25-23-19)11-17-4-3-9-29-17/h5-8,12,17H,3-4,9-11H2,1-2H3,(H,22,28)
• InChIKey: OAKIFZSJKWUPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.602612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.182083
• LogD (pH = 7.4): 2.1828763
• Log P: 2.1829107
• 摩尔折射率: 118.1081 cm^3
• 极化性: 39.946415 Å^3
• 极化表面积: 86.86 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: 7
• 质子供体: 1
• Log P: 1.93
• LOG S: -6.05
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6