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

• ChemBase编号: 518961
• 分子式: C13H20N6OS
• 平均质量: 308.4025
• 单一同位素质量: 308.14193029
• SMILES: c1(sc(nn1)N)C(NC(=O)c1[nH]nc(c1)CC(C)C)(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NC(c1nnc(s1)N)(C)C)C
• InChI: InChI=1S/C13H20N6OS/c1-7(2)5-8-6-9(17-16-8)10(20)15-13(3,4)11-18-19-12(14)21-11/h6-7H,5H2,1-4H3,(H2,14,19)(H,15,20)(H,16,17)
• InChIKey: TULAEEGDUKDLSJ-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]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-(2-methylpropyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.76891
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2646383
• LogD (pH = 7.4): 1.2629715
• Log P: 1.2647809
• 摩尔折射率: 84.6177 cm^3
• 极化性: 30.51254 Å^3
• 极化表面积: 109.58 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: 3
• Log P: 0.76
• LOG S: -2.09
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5