2-{5-cyclopropyl-4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(5-methylfuran-2-yl)pyrimidine

• ChemBase编号: 422207
• 分子式: C28H30N6O3
• 平均质量: 498.5762
• 单一同位素质量: 498.23793885
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C1CC1)C(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(o1)C
• InChI: InChI=1S/C28H30N6O3/c1-3-36-25-7-5-4-6-23(25)32-14-16-33(17-15-32)27(35)21-18-30-34(26(21)20-9-10-20)28-29-13-12-22(31-28)24-11-8-19(2)37-24/h4-8,11-13,18,20H,3,9-10,14-17H2,1-2H3
• InChIKey: QSXQWOGRDIOXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(5-methylfuran-2-yl)pyrimidine
• IUPAC传统名: 2-{5-cyclopropyl-4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]pyrazol-1-yl}-4-(5-methylfuran-2-yl)pyrimidine
• 别名: 2-(5-cyclopropyl-4-{[4-(2-ethoxyphenyl)-1-piperazinyl]carbonyl}-1H-pyrazol-1-yl)-4-(5-methyl-2-furyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9656978
• LogD (pH = 7.4): 3.9659204
• Log P: 3.965923
• 摩尔折射率: 142.3101 cm^3
• 极化性: 53.836864 Å^3
• 极化表面积: 89.52 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: 7
• 质子供体: 0
• Log P: 3.71
• LOG S: -7.34
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 5