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

• ChemBase编号: 618567
• 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)N[C@@H]1CC[C@H](CC1)O)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N[C@@H]1CC[C@H](CC1)O)C(=O)O
• InChI: InChI=1S/C16H25N3O3/c1-2-19-14-8-5-11(9-13(14)15(18-19)16(21)22)17-10-3-6-12(20)7-4-10/h10-12,17,20H,2-9H2,1H3,(H,21,22)/t10-,11?,12-
• InChIKey: RSYMWHBBWYGEJC-XYWYRZBCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0435343
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1035172
• LogD (pH = 7.4): -1.1029323
• Log P: -1.1025553
• 摩尔折射率: 94.8932 cm^3
• 极化性: 32.060196 Å^3
• 极化表面积: 87.38 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: 3
• Log P: 0.5
• LOG S: -1.87
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4