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

• ChemBase编号: 640247
• 分子式: C13H19N5OS2
• 平均质量: 325.45286
• 单一同位素质量: 325.10310225
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C13H19N5OS2/c1-9(2)18-8-11(7-15-18)12(19)14-5-4-6-20-13-17-16-10(3)21-13/h7-9H,4-6H2,1-3H3,(H,14,19)
• InChIKey: IPKMUHQILZXFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.417994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2172711
• LogD (pH = 7.4): 1.2172853
• Log P: 1.2172859
• 摩尔折射率: 99.1116 cm^3
• 极化性: 32.36209 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.11
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7