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

• ChemBase编号: 603250
• 分子式: C25H25N5O2S
• 平均质量: 459.5633
• 单一同位素质量: 459.17289607
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)CC(c1ccccc1)O
• InChI: InChI=1S/C25H25N5O2S/c1-16-13-26-25(28-22(16)21-9-6-12-33-21)30-23(18-10-11-18)19(14-27-30)24(32)29(2)15-20(31)17-7-4-3-5-8-17/h3-9,12-14,18,20,31H,10-11,15H2,1-2H3
• InChIKey: IJABQJLBAVOGFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(2-hydroxy-2-phenylethyl)-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(2-hydroxy-2-phenylethyl)-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-(2-hydroxy-2-phenylethyl)-N-methyl-1-[5-methyl-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): 4.1534395
• LogD (pH = 7.4): 4.153446
• Log P: 4.153446
• 摩尔折射率: 129.5153 cm^3
• 极化性: 49.623123 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -6.58
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7