N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3-methylfuran-2-carboxamide

• ChemBase编号: 845189
• 分子式: C17H16ClN3O2
• 平均质量: 329.78084
• 单一同位素质量: 329.09310445
• SMILES: c1(n(ncc1C)Cc1ccc(Cl)cc1)NC(=O)c1c(cco1)C
• Canonical SMILES: Clc1ccc(cc1)Cn1ncc(c1NC(=O)c1occc1C)C
• InChI: InChI=1S/C17H16ClN3O2/c1-11-7-8-23-15(11)17(22)20-16-12(2)9-19-21(16)10-13-3-5-14(18)6-4-13/h3-9H,10H2,1-2H3,(H,20,22)
• InChIKey: LZGANGVPZWQUSD-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}-3-methylfuran-2-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-3-methylfuran-2-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 12.230963
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9978347
• LogD (pH = 7.4): 3.9978821
• Log P: 3.9978888
• 摩尔折射率: 101.6389 cm^3
• 极化性: 33.391964 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.83
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4