N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 716247
• 分子式: C16H22N8OS
• 平均质量: 374.46388
• 单一同位素质量: 374.16372836
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)NC(c1sc(nn1)N)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1cc(nn1C)c1c(C)nn(c1C)C)(C)C
• InChI: InChI=1S/C16H22N8OS/c1-8-12(9(2)23(5)21-8)10-7-11(24(6)22-10)13(25)18-16(3,4)14-19-20-15(17)26-14/h7H,1-6H3,(H2,17,20)(H,18,25)
• InChIKey: WFJBYWDZOZHAQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.979019
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.615802
• LogD (pH = 7.4): 0.61681736
• Log P: 0.6168304
• 摩尔折射率: 124.8745 cm^3
• 极化性: 38.003986 Å^3
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.28
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 4