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

• ChemBase编号: 744706
• 分子式: C13H20N6OS
• 平均质量: 308.4025
• 单一同位素质量: 308.14193029
• SMILES: c1(C(=O)NC(c2sc(nn2)N)(C)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C13H20N6OS/c1-5-6-19-8(2)9(7-15-19)10(20)16-13(3,4)11-17-18-12(14)21-11/h7H,5-6H2,1-4H3,(H2,14,18)(H,16,20)
• InChIKey: MOXDVPKIIVUTEV-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]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.553645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9838074
• LogD (pH = 7.4): 0.98385286
• Log P: 0.98385376
• 摩尔折射率: 96.0105 cm^3
• 极化性: 30.436314 Å^3
• 极化表面积: 98.72 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: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.48
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5