N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 772328
• 分子式: C22H21N5O2S
• 平均质量: 419.49944
• 单一同位素质量: 419.14159594
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C)c1nccc(n1)c1cccs1)CC(c1ccccc1)O
• InChI: InChI=1S/C22H21N5O2S/c1-15-17(21(29)26(2)14-19(28)16-7-4-3-5-8-16)13-24-27(15)22-23-11-10-18(25-22)20-9-6-12-30-20/h3-13,19,28H,14H2,1-2H3
• InChIKey: XTXMEOGXPNFRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.092558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2162466
• LogD (pH = 7.4): 3.2162554
• Log P: 3.2162557
• 摩尔折射率: 117.2807 cm^3
• 极化性: 44.90823 Å^3
• 极化表面积: 84.14 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: 2.88
• LOG S: -5.71
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6