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

• ChemBase编号: 446706
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c1(n(ncc1)C)C(=O)NCC1Oc2c(cc(c3ccc(SC)cc3)cc2)C1
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)c1ccnn1C
• InChI: InChI=1S/C21H21N3O2S/c1-24-19(9-10-23-24)21(25)22-13-17-12-16-11-15(5-8-20(16)26-17)14-3-6-18(27-2)7-4-14/h3-11,17H,12-13H2,1-2H3,(H,22,25)
• InChIKey: VSADWHBIPCOCEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.411717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4145555
• LogD (pH = 7.4): 3.4145708
• Log P: 3.414571
• 摩尔折射率: 120.2411 cm^3
• 极化性: 42.63243 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 4.04
• LOG S: -6.69
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4