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

• ChemBase编号: 651910
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: n1(c(c(C(=O)NC(COC)CC)cn1)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCC(NC(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)CC
• InChI: InChI=1S/C21H25N5O2S/c1-4-15(12-28-3)24-20(27)16-11-23-26(19(16)14-7-8-14)21-22-10-13(2)18(25-21)17-6-5-9-29-17/h5-6,9-11,14-15H,4,7-8,12H2,1-3H3,(H,24,27)
• InChIKey: NRUIGCNJFPFRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(1-methoxybutan-2-yl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(1-methoxybutan-2-yl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[1-(methoxymethyl)propyl]-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.567075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7277472
• LogD (pH = 7.4): 3.7277536
• Log P: 3.727754
• 摩尔折射率: 114.0298 cm^3
• 极化性: 43.79721 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.94
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6