1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 821818
• 分子式: C26H27FN6OS
• 平均质量: 490.5955832
• 单一同位素质量: 490.19510873
• SMILES: n1(c(c(cn1)C(=O)NCCC1N(CCC1)C)c1sccc1)c1nc(c(cn1)C)c1ccc(cc1)F
• Canonical SMILES: CN1CCCC1CCNC(=O)c1cnn(c1c1cccs1)c1ncc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C26H27FN6OS/c1-17-15-29-26(31-23(17)18-7-9-19(27)10-8-18)33-24(22-6-4-14-35-22)21(16-30-33)25(34)28-12-11-20-5-3-13-32(20)2/h4,6-10,14-16,20H,3,5,11-13H2,1-2H3,(H,28,34)
• InChIKey: BUXPMKPVWJTEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-(thiophen-2-yl)pyrazole-4-carboxamide
• 别名: 1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-(2-thienyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.582765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1601549
• LogD (pH = 7.4): 2.6224287
• Log P: 4.4663987
• 摩尔折射率: 137.0262 cm^3
• 极化性: 53.454025 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.97
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7