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

• ChemBase编号: 649337
• 分子式: C13H20N6OS
• 平均质量: 308.4025
• 单一同位素质量: 308.14193029
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCc1nnc(s1)N)C)C
• InChI: InChI=1S/C13H20N6OS/c1-8(2)6-9-7-10(19(3)18-9)12(20)15-5-4-11-16-17-13(14)21-11/h7-8H,4-6H2,1-3H3,(H2,14,17)(H,15,20)
• InChIKey: RSZPVFZSZIDTBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.986781
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6238478
• LogD (pH = 7.4): 0.6239383
• Log P: 0.6239396
• 摩尔折射率: 95.3259 cm^3
• 极化性: 30.435442 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: 0.41
• LOG S: -1.8
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6