N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 609979
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)N(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: O=c1[nH][nH]c(c1)C(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C16H16N4O2S/c1-11-14(23-10-17-11)9-20(8-12-5-3-2-4-6-12)16(22)13-7-15(21)19-18-13/h2-7,10H,8-9H2,1H3,(H2,18,19,21)
• InChIKey: ZKCVIGJKEVTXDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.911955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23417565
• LogD (pH = 7.4): -0.37019372
• Log P: 0.83275515
• 摩尔折射率: 99.3717 cm^3
• 极化性: 33.123386 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.29
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 5