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

• ChemBase编号: 655547
• 分子式: C19H18ClN5O2S
• 平均质量: 415.89652
• 单一同位素质量: 415.08697352
• SMILES: c1(n(ncc1)C)C(=O)NCC1Oc2c(cc(c3nc(ncc3)SC)cc2Cl)C1
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1ccnn1C
• InChI: InChI=1S/C19H18ClN5O2S/c1-25-16(4-6-23-25)18(26)22-10-13-8-12-7-11(9-14(20)17(12)27-13)15-3-5-21-19(24-15)28-2/h3-7,9,13H,8,10H2,1-2H3,(H,22,26)
• InChIKey: PUXMALCPFXSEKE-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-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-methylpyrazole-3-carboxamide
• 别名: N-({7-chloro-5-[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: 14.411717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1593535
• LogD (pH = 7.4): 3.1597369
• Log P: 3.1597416
• 摩尔折射率: 121.2842 cm^3
• 极化性: 42.78047 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -7.02
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4