1-ethyl-5-[(oxan-4-yl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 589142
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCOCC1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CCOCC1)C(=O)O
• InChI: InChI=1S/C15H23N3O3/c1-2-18-13-4-3-11(16-10-5-7-21-8-6-10)9-12(13)14(17-18)15(19)20/h10-11,16H,2-9H2,1H3,(H,19,20)
• InChIKey: ALNHUGUZXYVMLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[(oxan-4-yl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-(oxan-4-ylamino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-(tetrahydro-2H-pyran-4-ylamino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0457745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5548897
• LogD (pH = 7.4): -1.5542763
• Log P: -1.5539129
• 摩尔折射率: 90.685 cm^3
• 极化性: 30.297327 Å^3
• 极化表面积: 76.38 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: 2
• Log P: 0.31
• LOG S: -1.6
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4