ethyl 3-({5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazol-4-yl}formamido)propanoate

• ChemBase编号: 704150
• 分子式: C21H23N5O3S
• 平均质量: 425.50402
• 单一同位素质量: 425.15216062
• SMILES: n1(c(c(cn1)C(=O)NCCC(=O)OCC)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: CCOC(=O)CCNC(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C21H23N5O3S/c1-3-29-17(27)8-9-22-20(28)15-12-24-26(19(15)14-6-7-14)21-23-11-13(2)18(25-21)16-5-4-10-30-16/h4-5,10-12,14H,3,6-9H2,1-2H3,(H,22,28)
• InChIKey: HAFVJGTYHUYBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazol-4-yl}formamido)propanoate
• IUPAC传统名: ethyl 3-({5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazol-4-yl}formamido)propanoate
• 别名: ethyl N-({5-cyclopropyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 13.484583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0533233
• LogD (pH = 7.4): 3.0533297
• Log P: 3.0533302
• 摩尔折射率: 114.3452 cm^3
• 极化性: 43.893204 Å^3
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.93
• LOG S: -6.99
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 7