N-(1,4-dioxan-2-ylmethyl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 490290
• 分子式: C21H22FN5O3
• 平均质量: 411.4294832
• 单一同位素质量: 411.17066781
• SMILES: n1(c2nc(c(cn2)C)c2ccc(cc2)F)c(c(cn1)C(=O)NCC1OCCOC1)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C)C(=O)NCC1COCCO1
• InChI: InChI=1S/C21H22FN5O3/c1-13-9-24-21(26-19(13)15-3-5-16(22)6-4-15)27-14(2)18(11-25-27)20(28)23-10-17-12-29-7-8-30-17/h3-6,9,11,17H,7-8,10,12H2,1-2H3,(H,23,28)
• InChIKey: XZTBCDSPBGDWBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.554177
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5716987
• LogD (pH = 7.4): 2.5717075
• Log P: 2.5717077
• 摩尔折射率: 109.9648 cm^3
• 极化性: 41.825443 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -5.16
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5