2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 415921
• 分子式: C13H20N6OS
• 平均质量: 308.4025
• 单一同位素质量: 308.14193029
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)Cc1sc(nn1)N
• Canonical SMILES: CCC(n1nc(cc1NC(=O)Cc1nnc(s1)N)C)CC
• InChI: InChI=1S/C13H20N6OS/c1-4-9(5-2)19-10(6-8(3)18-19)15-11(20)7-12-16-17-13(14)21-12/h6,9H,4-5,7H2,1-3H3,(H2,14,17)(H,15,20)
• InChIKey: NQXNNOUVYBKTID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]acetamide
• 别名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.278958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5195594
• LogD (pH = 7.4): 1.520152
• Log P: 1.5201601
• 摩尔折射率: 95.5886 cm^3
• 极化性: 30.625908 Å^3
• 极化表面积: 98.72 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: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.19
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6