5-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 429166
• 分子式: C21H20N6OS
• 平均质量: 404.4881
• 单一同位素质量: 404.14193029
• SMILES: n1(c(c(cn1)C(=O)NCc1ncccc1)C(C)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: CC(c1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C21H20N6OS/c1-14(2)19-16(20(28)24-12-15-6-3-4-9-22-15)13-25-27(19)21-23-10-8-17(26-21)18-7-5-11-29-18/h3-11,13-14H,12H2,1-2H3,(H,24,28)
• InChIKey: VAFKUJIKWUJJNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-isopropyl-N-(pyridin-2-ylmethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-isopropyl-N-(2-pyridinylmethyl)-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.349995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3562322
• LogD (pH = 7.4): 3.3739774
• Log P: 3.3742092
• 摩尔折射率: 112.738 cm^3
• 极化性: 43.390667 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -6.27
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5