4-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidine

• ChemBase编号: 502221
• 分子式: C25H28FN5O2S
• 平均质量: 481.5855232
• 单一同位素质量: 481.19477438
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(c2c(c3cc(F)ccc3)cnc(n2)SCCOC)CC1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCN(CC1)C(=O)c1n[nH]c2c1CCC2)c1cccc(c1)F
• InChI: InChI=1S/C25H28FN5O2S/c1-33-12-13-34-25-27-15-20(17-4-2-5-18(26)14-17)22(28-25)16-8-10-31(11-9-16)24(32)23-19-6-3-7-21(19)29-30-23/h2,4-5,14-16H,3,6-13H2,1H3,(H,29,30)
• InChIKey: TUBYYASRQVUPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidine
• IUPAC传统名: 4-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidine
• 别名: 3-[(4-{5-(3-fluorophenyl)-2-[(2-methoxyethyl)thio]-4-pyrimidinyl}-1-piperidinyl)carbonyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.947947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0008616
• LogD (pH = 7.4): 4.000883
• Log P: 4.000883
• 摩尔折射率: 133.5141 cm^3
• 极化性: 50.807407 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -7.71
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6