N-(1,4-dimethyl-1H-pyrazol-5-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 527752
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(NC(=O)c2ccc(CN3C(c4nccs4)CCC3)cc2)c(cnn1C)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1c1nccs1)Nc1c(C)cnn1C
• InChI: InChI=1S/C20H23N5OS/c1-14-12-22-24(2)18(14)23-19(26)16-7-5-15(6-8-16)13-25-10-3-4-17(25)20-21-9-11-27-20/h5-9,11-12,17H,3-4,10,13H2,1-2H3,(H,23,26)
• InChIKey: NLHXFBZWBOMBDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dimethyl-1H-pyrazol-5-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(2,4-dimethylpyrazol-3-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}benzamide
• 别名: N-(1,4-dimethyl-1H-pyrazol-5-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.256886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3687918
• LogD (pH = 7.4): 2.882146
• Log P: 3.111286
• 摩尔折射率: 119.7664 cm^3
• 极化性: 40.64689 Å^3
• 极化表面积: 63.05 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: 1.59
• LOG S: -3.34
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5