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

• ChemBase编号: 438825
• 分子式: C25H20N6OS
• 平均质量: 452.5309
• 单一同位素质量: 452.14193029
• SMILES: n1(c(c(C(=O)NC(c2ccncc2)c2ccccc2)cn1)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1cccs1)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C25H20N6OS/c1-17-20(16-28-31(17)25-27-14-11-21(29-25)22-8-5-15-33-22)24(32)30-23(18-6-3-2-4-7-18)19-9-12-26-13-10-19/h2-16,23H,1H3,(H,30,32)
• InChIKey: DQEIMZQINQUNON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[phenyl(pyridin-4-yl)methyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[phenyl(pyridin-4-yl)methyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-methyl-N-[phenyl(4-pyridinyl)methyl]-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.59574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0831914
• LogD (pH = 7.4): 4.187919
• Log P: 4.189482
• 摩尔折射率: 128.5474 cm^3
• 极化性: 49.297825 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: 3.54
• LOG S: -7.08
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6