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

• ChemBase编号: 549695
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCSc1nc(n[nH]1)C)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCSc1[nH]nc(n1)C)C(=O)O
• InChI: InChI=1S/C15H22N6O2S/c1-3-21-12-5-4-10(8-11(12)13(20-21)14(22)23)16-6-7-24-15-17-9(2)18-19-15/h10,16H,3-8H2,1-2H3,(H,22,23)(H,17,18,19)
• InChIKey: VJFKLVINJOVHNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0540254
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9405187
• LogD (pH = 7.4): -1.0058259
• Log P: -0.9416434
• 摩尔折射率: 106.2198 cm^3
• 极化性: 35.18963 Å^3
• 极化表面积: 108.72 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: 6
• 质子供体: 3
• Log P: 0.8
• LOG S: -2.44
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 7