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

• ChemBase编号: 863181
• 分子式: C13H20N6OS
• 平均质量: 308.4025
• 单一同位素质量: 308.14193029
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1c(nns1)C(C)C)N
• Canonical SMILES: CC(c1nnsc1CNC(=O)C(c1c(C)n[nH]c1C)N)C
• InChI: InChI=1S/C13H20N6OS/c1-6(2)12-9(21-19-18-12)5-15-13(20)11(14)10-7(3)16-17-8(10)4/h6,11H,5,14H2,1-4H3,(H,15,20)(H,16,17)
• InChIKey: HROJCSFOBRJPOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.987459
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1991793
• LogD (pH = 7.4): 0.36854848
• Log P: 0.66134524
• 摩尔折射率: 82.9964 cm^3
• 极化性: 30.941786 Å^3
• 极化表面积: 109.58 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: 5
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.1
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5