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

• ChemBase编号: 404847
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCSCc2c(nc[nH]2)C)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)NCCSCc1[nH]cnc1C)C
• InChI: InChI=1S/C19H23N5OS/c1-13-10-14(2)24(23-13)17-6-4-16(5-7-17)19(25)20-8-9-26-11-18-15(3)21-12-22-18/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: YETJEQBCGGQWFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.131458
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8742801
• LogD (pH = 7.4): 1.6049628
• Log P: 1.6543703
• 摩尔折射率: 107.5015 cm^3
• 极化性: 40.520557 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.94
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7