3-ethyl-N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 578963
• 分子式: C21H22FN5O2S
• 平均质量: 427.4950832
• 单一同位素质量: 427.14782419
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCC1Oc2c(c3nc(ncc3)SC)cc(cc2C1)F
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccnc(n1)SC)C
• InChI: InChI=1S/C21H22FN5O2S/c1-4-14-10-18(27(2)26-14)20(28)24-11-15-8-12-7-13(22)9-16(19(12)29-15)17-5-6-23-21(25-17)30-3/h5-7,9-10,15H,4,8,11H2,1-3H3,(H,24,28)
• InChIKey: WBLHUOLCCLMHJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-methylpyrazole-3-carboxamide
• 别名: 3-ethyl-N-({5-fluoro-7-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.410562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.530113
• LogD (pH = 7.4): 3.5303025
• Log P: 3.530305
• 摩尔折射率: 125.9142 cm^3
• 极化性: 44.16066 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.56
• LOG S: -6.09
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4