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

• ChemBase编号: 826414
• 分子式: C14H22N6OS
• 平均质量: 322.42908
• 单一同位素质量: 322.15758035
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC(c1sc(nn1)N)(C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC(c1nnc(s1)N)(C)C)C)C
• InChI: InChI=1S/C14H22N6OS/c1-8(2)6-9-7-10(20(5)19-9)11(21)16-14(3,4)12-17-18-13(15)22-12/h7-8H,6H2,1-5H3,(H2,15,18)(H,16,21)
• InChIKey: RQNMCEGJLUTIBV-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-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.918754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3883687
• LogD (pH = 7.4): 1.3884557
• Log P: 1.388457
• 摩尔折射率: 99.8337 cm^3
• 极化性: 32.264095 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: 0.94
• LOG S: -2.35
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5