1-ethyl-5-(4-methanesulfonyl-1,4-diazepan-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 627580
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: c12c(nn(c1CCC(C2)N1CCN(S(=O)(=O)C)CCC1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCCN(CC1)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C16H26N4O4S/c1-3-20-14-6-5-12(11-13(14)15(17-20)16(21)22)18-7-4-8-19(10-9-18)25(2,23)24/h12H,3-11H2,1-2H3,(H,21,22)
• InChIKey: INWYTDHBPJJPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(4-methanesulfonyl-1,4-diazepan-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-(4-methanesulfonyl-1,4-diazepan-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-[4-(methylsulfonyl)-1,4-diazepan-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.93457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7577953
• LogD (pH = 7.4): -2.9252806
• Log P: -2.757938
• 摩尔折射率: 106.2919 cm^3
• 极化性: 36.820324 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.44
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3