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

• ChemBase编号: 313908
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1CCOCC1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1CCOCC1)C(=O)O
• InChI: InChI=1S/C16H25N3O3/c1-2-19-14-4-3-12(9-13(14)15(18-19)16(20)21)17-10-11-5-7-22-8-6-11/h11-12,17H,2-10H2,1H3,(H,20,21)
• InChIKey: JRJGWOXBEGDMAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0469449
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0942941
• LogD (pH = 7.4): -1.0933708
• Log P: -1.0931942
• 摩尔折射率: 95.503 cm^3
• 极化性: 32.13055 Å^3
• 极化表面积: 76.38 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: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -1.95
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5