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

• ChemBase编号: 731243
• 分子式: C11H12ClF3N6OS
• 平均质量: 368.7657896
• 单一同位素质量: 368.04339237
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)NC(c1sc(nn1)N)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1n(C)nc(c1Cl)C(F)(F)F)(C)C
• InChI: InChI=1S/C11H12ClF3N6OS/c1-10(2,8-18-19-9(16)23-8)17-7(22)5-4(12)6(11(13,14)15)20-21(5)3/h1-3H3,(H2,16,19)(H,17,22)
• InChIKey: YVTRYUWYLKKLII-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]-4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.975672
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6927046
• LogD (pH = 7.4): 1.6927056
• Log P: 1.6927067
• 摩尔折射率: 91.8722 cm^3
• 极化性: 28.51119 Å^3
• 极化表面积: 98.72 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: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.9
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4