5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 639275
• 分子式: C14H20N6OS2
• 平均质量: 352.4782
• 单一同位素质量: 352.11400129
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C14H20N6OS2/c1-10-16-17-14(23-10)22-7-3-4-15-13(21)12-8-11-9-19(2)5-6-20(11)18-12/h8H,3-7,9H2,1-2H3,(H,15,21)
• InChIKey: CNYUGSZPHUPNGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.063026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.031245843
• LogD (pH = 7.4): 0.5083994
• Log P: 0.51962614
• 摩尔折射率: 106.0234 cm^3
• 极化性: 35.008373 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.2
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6