2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 466729
• 分子式: C17H18N6OS2
• 平均质量: 386.49442
• 单一同位素质量: 386.09835123
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)CSc1sc(nn1)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccn1)CSc1nnc(s1)C
• InChI: InChI=1S/C17H18N6OS2/c1-11-21-22-17(26-11)25-10-16(24)20-13-5-4-6-14-12(13)9-19-23(14)15-7-2-3-8-18-15/h2-3,7-9,13H,4-6,10H2,1H3,(H,20,24)
• InChIKey: KTCZMEIQBAUYKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• 别名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.163596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7070515
• LogD (pH = 7.4): 1.7071677
• Log P: 1.7071699
• 摩尔折射率: 104.3574 cm^3
• 极化性: 38.689102 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -5.52
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5