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

• ChemBase编号: 329116
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(CCC1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(CC)CCC1)C(=O)O
• InChI: InChI=1S/C17H27N3O2/c1-3-17(8-5-9-17)11-18-12-6-7-14-13(10-12)15(16(21)22)19-20(14)4-2/h12,18H,3-11H2,1-2H3,(H,21,22)
• InChIKey: IOVCMMSSEDCQGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0482147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.53163147
• LogD (pH = 7.4): 0.5324404
• Log P: 0.53268886
• 摩尔折射率: 97.7516 cm^3
• 极化性: 33.252373 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.72
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6