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

• ChemBase编号: 328035
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCSc2n(nnn2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C16H19N7OS/c1-11-10-12(2)23(19-11)14-6-4-13(5-7-14)15(24)17-8-9-25-16-18-20-21-22(16)3/h4-7,10H,8-9H2,1-3H3,(H,17,24)
• InChIKey: DBKDCMVSDBCLNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.401182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6969658
• LogD (pH = 7.4): 1.6982641
• Log P: 1.6982807
• 摩尔折射率: 112.137 cm^3
• 极化性: 36.961796 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.73
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6