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

• ChemBase编号: 856086
• 分子式: C27H24N6OS
• 平均质量: 480.58406
• 单一同位素质量: 480.17323042
• SMILES: n1(c(c(C(=O)NC(c2ccncc2)c2ccccc2)cn1)C(C)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: CC(c1c(cnn1c1nccc(n1)c1cccs1)C(=O)NC(c1ccncc1)c1ccccc1)C
• InChI: InChI=1S/C27H24N6OS/c1-18(2)25-21(17-30-33(25)27-29-15-12-22(31-27)23-9-6-16-35-23)26(34)32-24(19-7-4-3-5-8-19)20-10-13-28-14-11-20/h3-18,24H,1-2H3,(H,32,34)
• InChIKey: FWUDBQBLVCEOEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.514564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9706883
• LogD (pH = 7.4): 5.0754147
• Log P: 5.0769777
• 摩尔折射率: 137.543 cm^3
• 极化性: 52.982674 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.17
• LOG S: -7.6
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6