4-(propan-2-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 551639
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(c(nns1)C(C)C)C(=O)NC1c2c(n(nc2)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1snnc1C(C)C)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C18H20N6OS/c1-11(2)16-17(26-23-22-16)18(25)21-13-6-5-7-14-12(13)10-20-24(14)15-8-3-4-9-19-15/h3-4,8-11,13H,5-7H2,1-2H3,(H,21,25)
• InChIKey: GQRGFQFQDUBBRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-isopropyl-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-isopropyl-N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.433047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.083474
• LogD (pH = 7.4): 3.083237
• Log P: 3.0835948
• 摩尔折射率: 101.2523 cm^3
• 极化性: 37.2578 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4