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

• ChemBase编号: 737077
• 分子式: C24H22FN5O3S
• 平均质量: 479.5265832
• 单一同位素质量: 479.14273881
• SMILES: n1(c(c(cn1)C(=O)NCC1OCCOC1)c1sccc1)c1nc(c(cn1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1c1cccs1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C24H22FN5O3S/c1-15-11-27-24(29-21(15)16-4-6-17(25)7-5-16)30-22(20-3-2-10-34-20)19(13-28-30)23(31)26-12-18-14-32-8-9-33-18/h2-7,10-11,13,18H,8-9,12,14H2,1H3,(H,26,31)
• InChIKey: TZUWXHKRLDVKSQ-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-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-2-yl)pyrazole-4-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-(2-thienyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.546814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7165194
• LogD (pH = 7.4): 3.7165208
• Log P: 3.716521
• 摩尔折射率: 126.7187 cm^3
• 极化性: 49.648464 Å^3
• 极化表面积: 91.16 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: 3.19
• LOG S: -6.58
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6