N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 390382
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1nc(ncc1)C(C)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H23N5O/c1-13(2)19-21-11-10-18(24-19)20(26)23-14(3)17-12-22-25(15(17)4)16-8-6-5-7-9-16/h5-14H,1-4H3,(H,23,26)
• InChIKey: BDJREVANRBOZFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-isopropyl-N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 2-isopropyl-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.983582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4277852
• LogD (pH = 7.4): 3.4278886
• Log P: 3.42789
• 摩尔折射率: 102.694 cm^3
• 极化性: 38.939606 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.64
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5