N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 424855
• 分子式: C21H20ClN3O3
• 平均质量: 397.8548
• 单一同位素质量: 397.1193192
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)Nc1n(ncc1C)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1ncc(c1NC(=O)c1c(C)oc2c1C(=O)CCC2)C
• InChI: InChI=1S/C21H20ClN3O3/c1-12-10-23-25(11-14-6-8-15(22)9-7-14)20(12)24-21(27)18-13(2)28-17-5-3-4-16(26)19(17)18/h6-10H,3-5,11H2,1-2H3,(H,24,27)
• InChIKey: UBDJWBFEWMZHBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.749959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8359432
• LogD (pH = 7.4): 3.8359811
• Log P: 3.8360002
• 摩尔折射率: 120.1701 cm^3
• 极化性: 40.102104 Å^3
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.42
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4