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

• ChemBase编号: 365114
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCCN1CCOCC1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCCN1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H28N4O3/c1-2-21-15-5-4-13(12-14(15)16(19-21)17(22)23)18-6-3-7-20-8-10-24-11-9-20/h13,18H,2-12H2,1H3,(H,22,23)
• InChIKey: VEAMKQFVMAHDHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0475972
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2329547
• LogD (pH = 7.4): -1.6705792
• Log P: -1.6611822
• 摩尔折射率: 104.1685 cm^3
• 极化性: 35.494385 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.13
• LOG S: -1.76
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7