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

• ChemBase编号: 363091
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(c2c(n(n1)CC)CCC(NC1(C(=O)N)CCCC1)C2)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1(CCCC1)C(=O)N)C(=O)O
• InChI: InChI=1S/C16H24N4O3/c1-2-20-12-6-5-10(9-11(12)13(19-20)14(21)22)18-16(15(17)23)7-3-4-8-16/h10,18H,2-9H2,1H3,(H2,17,23)(H,21,22)
• InChIKey: BXRXZXBTXPIOGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0454369
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2621319
• LogD (pH = 7.4): -1.2706442
• Log P: -1.2615405
• 摩尔折射率: 96.5693 cm^3
• 极化性: 32.67209 Å^3
• 极化表面积: 110.24 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: 3
• Log P: -0.13
• LOG S: -2.73
• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 5