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

• ChemBase编号: 543111
• 分子式: C22H24ClN5O2S
• 平均质量: 457.97626
• 单一同位素质量: 457.13392371
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC1Oc2c(cc(c3nc(ncc3)SC)cc2Cl)C1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccnc(n1)SC)C
• InChI: InChI=1S/C22H24ClN5O2S/c1-4-5-15-11-19(28(2)27-15)21(29)25-12-16-9-14-8-13(10-17(23)20(14)30-16)18-6-7-24-22(26-18)31-3/h6-8,10-11,16H,4-5,9,12H2,1-3H3,(H,25,29)
• InChIKey: ZKFWNQMRHICIPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.408735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.435751
• LogD (pH = 7.4): 4.4362106
• Log P: 4.4362164
• 摩尔折射率: 135.1036 cm^3
• 极化性: 48.214844 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 4.66
• LOG S: -8.46
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4