methyl 2-({4-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl}sulfanyl)acetate

• ChemBase编号: 691406
• 分子式: C25H28FN5O3S
• 平均质量: 497.5849232
• 单一同位素质量: 497.189689
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(c2c(cnc(n2)SCC(=O)OC)c2ccc(cc2)F)CCC1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)c1cc(nn1CC)C)c1ccc(cc1)F
• InChI: InChI=1S/C25H28FN5O3S/c1-4-31-21(12-16(2)29-31)24(33)30-11-5-6-18(14-30)23-20(17-7-9-19(26)10-8-17)13-27-25(28-23)35-15-22(32)34-3/h7-10,12-13,18H,4-6,11,14-15H2,1-3H3
• InChIKey: JLVYLYPJAZJGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({4-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl}sulfanyl)acetate
• IUPAC传统名: methyl 2-({4-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl}sulfanyl)acetate
• 别名: methyl {[4-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-5-(4-fluorophenyl)-2-pyrimidinyl]thio}acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1500933
• LogD (pH = 7.4): 3.1502192
• Log P: 3.1502209
• 摩尔折射率: 145.0076 cm^3
• 极化性: 51.618023 Å^3
• 极化表面积: 90.21 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: 7
• 质子供体: 0
• Log P: 2.83
• LOG S: -7.72
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 6