N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}acetamide

• ChemBase编号: 774654
• 分子式: C14H22N6OS
• 平均质量: 322.42908
• 单一同位素质量: 322.15758035
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN(Cc1c(nns1)C)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN(Cc1snnc1C)C)C
• InChI: InChI=1S/C14H22N6OS/c1-6-20-11(4)14(10(3)17-20)15-13(21)8-19(5)7-12-9(2)16-18-22-12/h6-8H2,1-5H3,(H,15,21)
• InChIKey: WJCFQQBLZVAQJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.426403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5092025
• LogD (pH = 7.4): 0.7899738
• Log P: 0.7950745
• 摩尔折射率: 101.0294 cm^3
• 极化性: 32.69012 Å^3
• 极化表面积: 75.94 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: -0.09
• LOG S: -2.78
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6