1-ethyl-5-[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 617609
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nc2n(nc(s2)C)c1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cn2c(n1)sc(n2)C)C(=O)O
• InChI: InChI=1S/C16H20N6O2S/c1-3-21-13-5-4-10(6-12(13)14(20-21)15(23)24)17-7-11-8-22-16(18-11)25-9(2)19-22/h8,10,17H,3-7H2,1-2H3,(H,23,24)
• InChIKey: OIPGBWNTLBJLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-{[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0593722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.77751124
• LogD (pH = 7.4): -0.8019529
• Log P: -0.77734977
• 摩尔折射率: 126.2917 cm^3
• 极化性: 35.154537 Å^3
• 极化表面积: 97.34 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: 2
• Log P: 0.52
• LOG S: -2.27
• 极化表面积: 97.34 Å^2
• 可自由旋转的化学键: 5